Method, device, equipment, medium and product for confirming molecular vibration activation energy

Abstract

The application discloses a method, device, equipment, medium and product for confirming molecular vibration activation energy, and relates to the technical field of thermal vibration activation. In the application, a method for confirming molecular vibration activation energy is provided. The energy distribution, frequency and number of each vibration energy level under each vibration mode of molecular vibration are obtained, the vibration activation intensity of each vibration energy level under each vibration mode is determined according to the energy distribution and the number of each vibration energy level, and finally the vibration activation energy of the whole molecule is determined based on the vibration activation intensity and the frequency. Thus, the vibration activation intensity positively correlated with the ability of vibration activation (transition of the molecule from a vibration energy level with a vibration quantum number of 0 to a vibration energy level with a vibration quantum number greater than or equal to 1) of each vibration mode is defined for the first time, and then the vibration activation energy of the whole molecule is determined based on the vibration activation intensity and the frequency.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of thermal vibration activation, and in particular to a method for confirming molecular vibration activation energy, a device for confirming molecular vibration activation energy, an apparatus for confirming molecular vibration activation energy, a storage medium and a computer program product. BACKGROUND

[0002] Thermal vibration activation is an important physical mechanism for some organic semiconductor molecules to realize functions. Thermal energy (heat) is used to induce or enhance the vibration of atoms, molecules or crystal lattices inside a substance, so that the system obtains enough energy to overcome the energy barrier and promote the occurrence of a certain physical or chemical process. For example, anti-Stokes organic molecules absorb environmental thermal energy in the electronic ground state (S0), are excited from the vibration ground state (vibration energy level with a vibration quantum number of 0) to the vibration excited state (vibration energy level with a vibration quantum number greater than or equal to 1), then absorb a photon to be excited to the electronic excited state, and then radiate a photon through spontaneous emission transition. A special physical process can be achieved, in which a low-energy photon is absorbed and a high-energy photon is radiated. For another example, TADF (thermally activated delayed fluorescence) molecules absorb environmental thermal energy when excited to the triplet state (T1), and can undergo a transition from the vibration ground state of the electronic state to the vibration excited state, thereby overcoming the energy gap (ΔE ST ) between the excited singlet state (S1) and T1, and realizing reverse intersystem crossing (rISC).

[0003] Research and description of molecular vibration activation can guide the research and development of the above-mentioned material types. Experimentally, complex and time-consuming variable temperature experiments are usually adopted to obtain the luminescent properties of molecules at different temperatures, and then the vibration activation energy of the molecules as a whole is inversely deduced according to the variation law of the luminescent properties with temperature according to the Arrhenius equation. However, even if the vibration activation energy is obtained, the strength of each vibration mode participating in the vibration activation process cannot be explored. At present, a method for theoretically evaluating the vibration activation strength of each vibration mode and the overall vibration activation energy of the molecule is urgently needed. The establishment of the theoretical method can predict the vibration activation properties of the molecule before the molecule of a specific structure is actually synthesized, reduce the cost of manpower and material resources, and shorten the material research and development cycle.

[0004] The above content is only used to assist in understanding the technical solutions of the present application, and does not represent the acknowledgement of the above content as prior art. SUMMARY

[0005] The main purpose of the present application is to provide a molecular vibration activation energy confirmation method, a molecular vibration activation energy confirmation device, a molecular vibration activation energy confirmation equipment, a storage medium and a computer program product, aiming at solving the technical problem that the vibration activation intensity of each vibration mode and the vibration activation energy of the whole molecule cannot be determined at present.

[0006] To achieve the above-mentioned purpose, the present application provides a molecular vibration activation energy confirmation method, which comprises:

[0007] obtaining the energy distribution, frequency and population distribution of each vibration energy level of molecular vibration in each vibration mode;

[0008] multiplying the corresponding energy distribution and population distribution of each vibration energy level in each vibration mode as the vibration activation intensity of each vibration energy level in each vibration mode;

[0009] determining the vibration activation energy of the whole molecule based on the vibration activation intensity and the frequency.

[0010] In an embodiment, the step of obtaining the population distribution of each vibration energy level of molecular vibration in each vibration mode comprises:

[0011] determining the partition function of the vibration ground state and the number N of vibration energy levels of molecular vibration in each vibration mode, wherein N is a positive integer;

[0012] determining the partition functions of the first to N vibration energy levels based on the 0th to N-1th expansion terms of the partition function;

[0013] approximating the partition functions of the vibration ground state and the first to N vibration energy levels to obtain the converted partition functions of the vibration ground state and the first to N vibration energy levels;

[0014] determining the population distribution of the first to N vibration energy levels of molecular vibration in each vibration mode according to the converted partition functions.

[0015] In an embodiment, the step of determining the vibration activation energy of the whole molecule based on the vibration activation intensity and the frequency comprises:

[0016] determining the proportion of the vibration activation intensity in each vibration mode in the sum of the vibration activation intensities of all vibration modes;

[0017] weighting and adding the frequencies with the proportion as the weight to obtain the vibration activation energy of the whole molecule.

[0018] In an embodiment, the step of determining the vibration activation energy of the whole molecule based on the vibration activation intensity and the frequency comprises:

[0019] obtaining a limit wave number of each vibration mode;

[0020] dividing a low frequency region and a high frequency region by the limit wave number, wherein the high frequency region is a region with a wave number greater than or equal to the limit wave number, and the low frequency region is a region with a wave number less than the limit wave number;

[0021] obtaining a first vibration activation intensity sum of the high frequency region and a second vibration activation intensity sum of the low frequency region;

[0022] determining a vibration mode used for calculating a vibration activation energy of a molecule based on a comparison result of a ratio of the first vibration activation intensity sum and the second vibration activation intensity sum to a preset ratio.

[0023] In an embodiment, the step of determining a vibration mode used for calculating a vibration activation energy of a molecule based on a comparison result of a ratio of the first vibration activation intensity sum and the second vibration activation intensity sum to a preset ratio comprises:

[0024] if the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is greater than or equal to the preset ratio, selecting a vibration mode of the high frequency region;

[0025] if the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is less than the preset ratio, selecting all vibration modes.

[0026] In an embodiment, the step of determining a vibration activation energy of a molecule based on the vibration activation intensity and the frequency comprises:

[0027] if the vibration mode of the high frequency region is selected, determining a vibration activation energy of a molecule based on the vibration activation intensity and the frequency of the vibration mode of the high frequency region;

[0028] if all vibration modes are selected, determining a vibration activation energy of a molecule based on the vibration activation intensity and the frequency of all vibration modes.

[0029] In addition, to achieve the above object, the present application further provides a device for confirming a vibration activation energy of a molecule, which comprises:

[0030] an obtaining module, configured to obtain energy distribution, frequency and population of each vibration energy level under each vibration mode of a molecule vibration;

[0031] a vibration activation intensity determining module, configured to take a product of the energy distribution and the population corresponding to each vibration energy level under each vibration mode as a vibration activation intensity of each vibration energy level under each vibration mode;

[0032] a molecular vibration activation energy determination module configured to determine the vibration activation energy of the molecular ensemble based on the vibration activation intensity and the frequency.

[0033] In addition, to achieve the above object, the present application further provides a device for confirming molecular vibration activation energy, which comprises a memory, a processor, and a computer program stored in the memory and executable on the processor, and the computer program is configured to implement the steps of the method for confirming molecular vibration activation energy.

[0034] In addition, to achieve the above object, the present application further provides a storage medium, which is a computer readable storage medium, and the storage medium stores a computer program, and the computer program is executed by a processor to implement the steps of the method for confirming molecular vibration activation energy.

[0035] In addition, to achieve the above object, the present application further provides a computer program product, which comprises a computer program, and the computer program is executed by a processor to implement the steps of the method for confirming molecular vibration activation energy.

[0036] The one or more technical solutions provided by the present application have at least the following technical effects:

[0037] In the present application, a method for confirming molecular vibration activation energy is provided, which comprises obtaining the energy distribution of molecular vibration in each vibration mode, the frequency, and the number population on each vibration level in each vibration mode, determining the vibration activation intensity on each vibration level in each vibration mode according to the energy distribution and the number population, and finally determining the vibration activation energy of the molecular ensemble based on the vibration activation intensity and the frequency. Thus, the vibration activation intensity positively correlated with the ability of vibration activation (transition of the molecule from the vibration quantum number 0 vibration level to the vibration quantum number greater than or equal to 1 vibration level) in each vibration mode is defined for the first time, and then the vibration activation energy of the molecular ensemble is determined based on the vibration activation intensity and the frequency. In summary, a method for determining the vibration activation intensity of each vibration mode is provided, and a method for further determining the vibration activation energy of the molecular ensemble based on the vibration activation intensity and the frequency of molecular vibration in each vibration mode is provided. BRIEF DESCRIPTION OF DRAWINGS

[0038] The accompanying drawings, which are incorporated in and constitute a part of the specification, illustrate embodiments consistent with the present application and serve to explain the principles of the present application.

[0039] In order to more clearly illustrate the technical solutions in the embodiments of the present application or the prior art, the accompanying drawings needed to be used in the embodiments or prior art description will be briefly introduced as follows. Obviously, for those skilled in the art, the other drawings can be obtained based on these drawings without any creative effort.

[0040] Figure 1 The flowchart provided for the first embodiment of the method for confirming the molecular vibration activation energy of the present application;

[0041] Figure 2 The vibration activation spectrum of anthracene provided for the method for confirming the molecular vibration activation energy of the present application;

[0042] Figure 3 The vibration activation spectrum of rubrene provided for the method for confirming the molecular vibration activation energy of the present application;

[0043] Figure 4 The vibration activation spectrum of rhodamine 101 provided for the method for confirming the molecular vibration activation energy of the present application;

[0044] Figure 5 The vibration activation spectrum of NRh-1 provided for the method for confirming the molecular vibration activation energy of the present application;

[0045] Figure 6 The module structure diagram of the device for confirming the molecular vibration activation energy of the embodiments of the present application;

[0046] Figure 7 The device structure diagram of the hardware running environment involved in the method for confirming the molecular vibration activation energy in the embodiments of the present application.

[0047] The object implementation, functional features and advantages of the present application will be further explained with reference to the embodiments and the accompanying drawings. DETAILED DESCRIPTION

[0048] It should be understood that the specific embodiments described herein are only used to explain the technical solutions of the present application, and are not used to limit the present application.

[0049] In order to better understand the technical solutions of the present application, the embodiments will be described in detail with reference to the accompanying drawings and specific embodiments.

[0050] It should be noted that the execution subject of the present embodiment can be a computing service device with data processing, network communication and program running functions, such as tablet computers, personal computers, mobile phones, etc., or an electronic device capable of realizing the above functions, a molecular vibration activation energy confirmation device, etc. The present embodiment and the following embodiments will be described taking the molecular vibration activation energy confirmation device as an example.

[0051] Based on this, the application provides a method for confirming molecular vibration activation energy, referring to Figure 1 , Figure 1 The flowchart of the first embodiment of the method for confirming molecular vibration activation energy is shown in the figure.

[0052] In this embodiment, the method for confirming molecular vibration activation energy comprises steps S10-S30:

[0053] Step S10, obtaining the energy distribution, frequency and number of each vibration energy level in each vibration mode of molecular vibration;

[0054] According to the principle of simple harmonic vibration approximation, the vibration energy level is equally spaced, and the energy difference is 1 / 2h ω m The energy of the vibration energy level of the mth vibration mode can be expressed as:

[0055] E υ,n = ( υ+ 1 / 2) h ω m ( υ = 0, 1, 2 …)(1)

[0056] Wherein, υ is the vibration quantum number, h is the reduced Planck constant, ω m is the vibration circular frequency of the mth vibration mode, and the vibration frequency is 1 / 2h ω m .

[0057] It should be noted that the frequency of the vibration mode in the quantum chemistry theory calculation is equal to the energy difference between the vibration energy level with vibration quantum number 0 and the vibration energy level with vibration quantum number 1 of the vibration mode, that is, 1 / 2h ω m .

[0058] The energy distribution of molecular vibration in each vibration mode, that is, I m , has many expression methods, such as Raman activity distribution, vibration coupling integral, etc. In this embodiment, the energy distribution I mThe intrinsic intensity of the vibration mode has the following advantages: (1) the intrinsic intensity of the vibration mode is a dimensionless parameter, which is convenient to keep the unit unchanged in subsequent calculations; (2) the intrinsic intensity of the vibration mode can be obtained by relatively simple quantum chemical calculation, and the calculation time is less than that of Raman activity and vibration coupling integral, and the intensity is generally less related to the level of the basis set selected in quantum chemical calculation (empirically in the field), so the robustness is higher; (3) the intrinsic intensity of the vibration mode is a parameter that essentially reflects the distribution of molecular vibration energy.

[0059] In an embodiment, the vibration intensity is output by a quantum chemical calculation program, and the vibration intensity output by the quantum chemical calculation program is in a plurality of expression forms, and the dimensionless intrinsic vibration intensity is used.

[0060] In a feasible implementation, the step S10 can include steps A11-A14:

[0061] Step A11, determining the partition function of the vibration ground state of the molecular vibration in each vibration mode and the number N of vibration energy levels, wherein N is a positive integer;

[0062] Step A12, determining the partition function of the first to N vibration energy levels based on the 0th to (N-1)th order expansion terms of the partition function;

[0063] Step A13, approximating the partition functions of the vibration ground state and the first to N vibration energy levels to obtain the converted partition functions of the vibration ground state and the first to N vibration energy levels;

[0064] Step A14, determining the number of occupants of the first to N vibration energy levels of the molecular vibration in each vibration mode according to the converted partition functions.

[0065] Taking a certain vibration mode as an example, the partition function of the vibration ground state (0) of the vibration mode can be expressed as: v

[0066] Q 0,m = 1 + e -βε + e -2βε +…+ e -υβε (2)

[0067] wherein, β = 1 / k B T . k B is the Boltzmann distribution coefficient, T is the temperature, ω = h ε .

[0068] ​As to the number N of vibration levels, theoretically, the number of vibration excited states is infinite, but in practice, generally the first vibration excited state is the main thermal activation state, and the present embodiment is extended to the third vibration excited state to include as many possible thermal vibration activation cases as possible. That is, in the present embodiment, N is 3.

[0069] Based on this, the 0th, 1st, 2nd expansion terms of formula (2) are removed to obtain the partition functions of the 1st, 2nd, and 3rd vibration excited states:

[0070] Q 1,m = e -βε + e -2βε +…+ e -υβε (3)

[0071] Q 2,m = e -2βε + e -3βε +…+ e -υβε (4)

[0072] Q 3,m = e -3βε + e -4βε +…+ e -υβε (5)

[0073] Next, the following approximation method is used to derive formula (2), (3), (4), and (5).

[0074] = 0(6)

[0075] It should be noted that formula (6) uses the limit approximation idea and method, and in the present embodiment, the approximation method used is not limited.

[0076] Formula (2), (3), (4), and (5) can be converted to:

[0077] Q 0,m = 1 / (1- e -βε )(7)

[0078] Q 1,m = e -βε / (1- e -βε )(8)

[0079] Q 2,m = e -2βε / (1- e -βε )(9)

[0080] Q 3,m = e -3βε / (1- e -βε )(10)

[0081] The number populations of the first, second and third vibration excited states can be obtained as follows:

[0082] P 1,m = Q 1,m / Q 0,m = e -βε (11)

[0083] P 2,m = Q 2,m / Q 0,m = e -2βε (12)

[0084] P 3,m = Q 3,m / Q 0,m = e -3βε (13)

[0085] Step S20, the product of the corresponding energy distribution and number population at each vibration energy level in each vibration mode is taken as the vibration activation intensity at each vibration energy level in each vibration mode;

[0086] The expression of the vibration activation intensity proposed in this embodiment is as follows:

[0087] A 1,m = I m · P 1,m = I m e -βε (14)

[0088] A 2,m = I m · P 2,m = I m e -2βε (15)

[0089] A 3,m = Im · P 3,m = I m e -3βε (16)

[0090] wherein, I m is the eigen intensity of the m th vibrational mode.

[0091] It should be noted that the concept of vibrational activation intensity is first proposed in this application, which is positively correlated with the ability of the vibrational mode to activate vibration (the transition of the molecule from the vibrational quantum number 0 to the vibrational quantum number greater than or equal to 1). Specifically, the product of I m and P 1,m 、P 1,m 、P 1,m is a calculation method first proposed in this application. The calculation of the "ability to activate vibration" described in the foregoing needs to multiply the parameter (P) representing the energy distribution of the molecular vibration in each vibrational mode, with the parameter (N) representing the number of each vibrational mode at each vibrational level, to obtain the distribution of energy at each vibrational level of each vibrational mode (D). I m P 1,m 、P 1,m 、P 1,m A 1,m 、 A 2,m 、A 3,m The distribution of energy at each vibrational level of each vibrational mode is exactly a way to reflect the "ability to activate vibration".

[0092] Step S30, based on the vibrational activation intensity and the frequency, determine the vibrational activation energy of the molecule as a whole.

[0093] ​​The molecular vibration activation energy shows the maximum energy that the molecule can overcome the potential barrier (the energy difference between the initial state and the final state of the vibration excitation process) to reach the vibration excited state on the whole. After knowing this information, the ability of the molecule to vibrate and activate can be intuitively reflected, which can be used as a reference index for the modification and design of new molecular structures. The existence of the molecular vibration activation energy parameter is a way to comprehensively measure complex physical processes with a single parameter value, and the focus is on providing a way to comprehensively analyze complex information: based on the vibration activation intensity and frequency, the molecular vibration activation energy on each vibration level in each vibration mode is determined, that is, the overall vibration activation energy of the molecule.

[0094] In a feasible implementation, step S30 can include steps B11-B12:

[0095] Step B11, determining the proportion of the vibration activation intensity in each vibration mode in the sum of the vibration activation intensities of all vibration modes;

[0096] Step B12, weighting and adding the frequencies with the proportion as the weight to obtain the overall vibration activation energy of the molecule.

[0097] In the embodiment, the frequencies of each vibration mode are weighted and added according to the proportion of the vibration activation intensity in each vibration mode in the sum of the vibration activation intensities of all vibration modes. A 1,m The proportion in all vibration modes is weighted, and the calculation formula is as follows:

[0098] E 1,a = (17)

[0099] wherein, E 1,a is the activation energy for the final state of the vibration activation being the first vibration excited state, a is the number of atoms of the molecule, is the vibration activation intensity of the first vibration mode in the sum of the vibration activation intensities of all vibration modes. m A 1,m is a parameter defined by the embodiment, ω = h ε m is a general physical parameter, and in formula (17), is the proportion (a percentage number), which reflects the weighting coefficient of the frequency of the first vibration mode, that is, the percentage number obtained after the calculation of the parameter defined by the embodiment can be multiplied by the general physical parameter. Similarly, for the activation of the second and third vibration excited states: m

[0100] E ​​​2,a = (18)

[0101] E 3,a = (19)

[0102] The vibration activation energy of a molecule can be used as a basis to measure whether the designed new molecular structure is successful. When the vibration activation energy of the designed new molecule is high, it means that a molecule with vibration activation ability has been successfully designed. In the design process, in addition to obtaining the vibration activation energy, it is also desirable to evaluate the contribution of each vibration mode to the vibration activation energy and to know the vibration activation intensity of each vibration mode, so as to obtain more information about the correlation between molecular vibration and vibration activation, thereby improving the success rate of design. The vibration activation intensity of each vibration mode can reflect the contribution of the vibration mode to the vibration activation process of the molecule.

[0103] In a feasible implementation, step S30 can include steps C11-C14 before step S30:

[0104] Step C11, obtaining the boundary wave number of each vibration mode;

[0105] Step C12, dividing the low-frequency region and the high-frequency region by the boundary wave number, wherein the wave number greater than or equal to the boundary wave number is the high-frequency region, and the wave number less than the boundary wave number is the low-frequency region;

[0106] Step C13, obtaining the first vibration activation intensity sum of the high-frequency region and the second vibration activation intensity sum of the low-frequency region;

[0107] Step C14, determining the vibration mode used to calculate the molecular vibration activation energy based on the comparison result of the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum to the preset ratio.

[0108] Due to the error between calculation and experiment, according to the actual use experience, when calculating the activation energy, the temperature is taken as 400K.

[0109] When using formula (17), (18), (19), since most organic systems are near 1000 cm -1 , the low-frequency region and the high-frequency region are divided into two regions, and the boundary wave number of the two regions is 1000 cm -1 .

[0110] Further, the vibration mode used to calculate the molecular vibration activation energy is determined based on the comparison result of the ratio of the first vibration activation intensity sum of the high-frequency region and the second vibration activation intensity sum of the low-frequency region to the preset ratio.

[0111] In one possible implementation, step C14 can include steps C14A-C14B:

[0112] Step C14A, if the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is greater than or equal to a preset ratio, then select the vibration modes in the high frequency region;

[0113] Step C14B, if the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is less than the preset ratio, then select all the vibration modes.

[0114] The ratio is defined as:

[0115] R= v m ≥1000 cm -1 ) / v m <1000 cm -1 )(20)

[0116] wherein, v m is the wave number of the i-th vibration mode. m

[0117] The preset ratio is an adjustable parameter determined by artificial experience representing physical significance. In the present embodiment, the preset ratio is 1 / 3.

[0118] In another possible implementation, step S30 can include steps D11-D12:

[0119] Step D11, if the vibration modes in the high frequency region are selected, then determine the vibration activation energy of the molecular ensemble based on the vibration activation intensity and frequency of the vibration modes in the high frequency region;

[0120] Step D12, if all the vibration modes are selected, then determine the vibration activation energy of the molecular ensemble based on the vibration activation intensity and frequency of all the vibration modes.

[0121] If:

[0122] R ≥1 / 3(21)

[0123] then only the vibration modes in the high frequency region are used to calculate the activation energy:

[0124] E 1,a = v q >1000 cm​​​​-1 )(22)

[0125] E 2,a = ( v q >1000 cm -1 )(23)

[0126] E 3,a = ( v q >1000 cm -1 )(24)

[0127] wherein, v q is the wave number of the q th vibration mode.

[0128] If:

[0129] R <1 / 3(25)

[0130] then E 1,a , E 2,a , E 3,a The calculation is the same as formula (17), (18), (19).

[0131] The method for confirming the molecular vibration activation energy of the present application is based on the formula derivation of statistical thermodynamics, and combines quantum chemical calculation technology to design a method for calculating the vibration activation strength and vibration activation energy of each vibration mode. According to formula (14), (15), (16), the vibration frequency of each vibration mode is 1 / 2h ω m The wave number is taken as the abscissa, and the vibration activation strength A 1,m , A 2,m , A 3,m is taken as the ordinate to obtain the vibration activation spectrum. ω and 3 The vibration activation spectra of anthracene and rubrene molecules are shown. According to experimental facts, anthracene and rubrene are typical molecules without anti-Stokes shift luminescence. Figure 2 and Figure 4is the vibrational activation spectrum of Rhodamine 101 and NRh-1 molecule. Rhodamine 101 and NRh-1 molecule are molecules with anti-Stokes shift luminescence (anti-Stokes shift luminescence behavior of Rhodamine 101 molecule is reported in J. Phys. Chem. A 1998, 102, 4428-4437; anti-Stokes shift luminescence behavior of NRh-1 molecule is reported in Chem. Commun., 2016, 52, 7466-7469). According to the calculation results obtained by the method proposed in the present application Figure 5 ), it can be known that, compared with anthracene and rubrene molecules only a few vibration modes have strong vibration activation, Rhodamine 101 has the ability of vibration activation in more vibration modes. Especially in 0~400 cm-1 and 1200 cm-1, Rhodamine 101 exhibits more and stronger vibration activation than anthracene; NRh-1 molecule exhibits stronger vibration activation intensity in the above wave number range. Therefore, the calculation results of the method proposed in the present application are consistent with the main conclusions of the experiment.

[0132] It should be noted that the above examples are only used for understanding the present application and do not constitute a limitation on the confirmation method of the molecular vibration activation energy of the present application, and more forms of simple transformation based on this technical concept are within the protection scope of the present application.

[0133] The present application also provides a molecular vibration activation energy confirmation device, please refer to Figures 2-4 , the molecular vibration activation energy confirmation device comprises:

[0134] The acquisition module 10 is used for acquiring the energy distribution, frequency of the molecular vibration in each vibration mode, and the number of population on each vibration energy level in each vibration mode;

[0135] The vibration activation intensity determination module 20 is used for taking the product of the corresponding energy distribution and the number of population on each vibration energy level in each vibration mode as the vibration activation intensity on each vibration energy level in each vibration mode;

[0136] The molecular vibration activation energy determination module 30 is used for determining the vibration activation energy of the whole molecule based on the vibration activation intensity and the frequency.

[0137] In an embodiment, the acquisition module 10 is further used for:

[0138] Determining the partition function of the vibration ground state and the number N of vibration energy levels of the molecular vibration in each vibration mode, wherein N is a positive integer;

[0139] Determining the partition functions of the first to N vibration energy levels based on the 0th to (N-1)th expansion terms of the partition function;

[0140] The partition functions of the vibration ground state and the first to N vibration energy levels are approximated to obtain the converted partition functions of the vibration ground state and the first to N vibration energy levels;

[0141] According to the converted partition functions, the number of population of the molecular vibration on the first to N vibration energy levels in each vibration mode is determined.

[0142] In an embodiment, the molecular vibration activation energy determination module 30 is further configured to:

[0143] determine the proportion of the vibration activation intensity in each vibration mode in the sum of the vibration activation intensities of all vibration modes;

[0144] weight and add the frequencies by using the proportion as the weight to obtain the vibration activation energy of the molecular ensemble.

[0145] In an embodiment, the molecular vibration activation energy determination module 30 is further configured to:

[0146] Before the step of determining the vibration activation energy of the molecular ensemble based on the vibration activation intensity and the frequency, the following steps are further included: obtaining the limiting wave number of each vibration mode; dividing the low-frequency region and the high-frequency region by using the limiting wave number, wherein the wave number greater than or equal to the limiting wave number is the high-frequency region, and the wave number less than the limiting wave number is the low-frequency region; obtaining the first vibration activation intensity sum of the high-frequency region and the second vibration activation intensity sum of the low-frequency region; and determining the vibration mode used for calculating the molecular vibration activation energy based on the comparison result of the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum and the preset ratio.

[0147] In an embodiment, the molecular vibration activation energy determination module 30 is further configured to:

[0148] If the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is greater than or equal to the preset ratio, the vibration mode of the high-frequency region is selected.

[0149] If the ratio of the first vibration activation intensity sum and the second vibration activation intensity sum is less than the preset ratio, all vibration modes are selected.

[0150] In an embodiment, the molecular vibration activation energy determination module 30 is further configured to:

[0151] If the vibration mode of the high-frequency region is selected, the vibration activation energy of the molecular ensemble is determined based on the vibration activation intensity and the frequency of the vibration mode of the high-frequency region.

[0152] If all vibration modes are selected, the vibration activation energy of the molecular ensemble is determined based on the vibration activation intensity and the frequency of all vibration modes.

[0153] The molecular vibration activation energy confirmation device provided in this application, employing the molecular vibration activation energy confirmation method described in the above embodiments, can solve the technical problem of currently being unable to determine the vibration activation intensity and vibration activation energy of each vibration mode. Compared with the prior art, the beneficial effects of the molecular vibration activation energy confirmation device provided in this application are the same as those of the molecular vibration activation energy confirmation method provided in the above embodiments, and other technical features in the molecular vibration activation energy confirmation device are the same as those disclosed in the methods of the above embodiments, and will not be repeated here.

[0154] This application provides a device for confirming molecular vibrational activation energy. The device includes: at least one processor; and a memory communicatively connected to the at least one processor; wherein the memory stores instructions executable by the at least one processor, which are executed by the at least one processor to enable the at least one processor to perform the method for confirming molecular vibrational activation energy in Embodiment 1 above.

[0155] The following is for reference. Figure 6 The diagram illustrates a structural schematic of a device suitable for verifying the molecular vibrational activation energy in the embodiments of this application. The device for verifying the molecular vibrational activation energy in the embodiments of this application may include, but is not limited to, mobile terminals such as mobile phones, laptops, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (Portable Application Description), PMPs (Portable Media Players), in-vehicle terminals (e.g., in-vehicle navigation terminals), and fixed terminals such as digital TVs and desktop computers. Figure 7 The device for confirming molecular vibrational activation energy shown is merely an example and should not impose any limitation on the functionality and scope of use of the embodiments of this application.

[0156] like Figure 7 Figure 7As shown, the molecular vibration activation energy confirmation device can include a processing device 1001 (e.g., a central processing unit, a graphics processing unit, etc.) that can perform various appropriate actions and processes according to programs stored in a read-only memory 1002 or programs loaded from a storage device 1003 into a random access memory 1004. Various programs and data required for the operation of the molecular vibration activation energy confirmation device are also stored in the random access memory 1004. The processing device 1001, the read-only memory 1002, and the random access memory 1004 are connected to each other through a bus 1005. An input / output interface 1006 is also connected to the bus. Generally, the following systems can be connected to the input / output interface 1006: input devices 1007 including, for example, a touch screen, a touch pad, a keyboard, a mouse, an image sensor, a microphone, an accelerometer, a gyroscope, etc.; output devices 1008 including, for example, a liquid crystal display (LCD), a speaker, a vibrator, etc.; the storage device 1003 including, for example, a magnetic tape, a hard disk, etc.; and a communication device 1009. The communication device 1009 can allow the molecular vibration activation energy confirmation device to communicate with other devices wirelessly or by wire to exchange data. Although the molecular vibration activation energy confirmation device with various systems is shown in the figure, it should be understood that all the shown systems are not required to be implemented or possessed. More or fewer systems can be alternatively implemented or possessed.

[0157] In particular, according to embodiments of the present disclosure, the processes described above with reference to the flowcharts can be implemented as a computer software program. For example, embodiments of the present disclosure include a computer program product comprising a computer program carried on a computer readable medium, the computer program containing program code for performing the methods shown in the flowcharts. In such embodiments, the computer program can be downloaded and installed from a network by a communication device, or installed from the storage device 1003, or installed from the read-only memory 1002. When the computer program is executed by the processing device 1001, the above-mentioned functions defined in the methods of the embodiments of the present disclosure are performed.

[0158] The molecular vibration activation energy confirmation device provided by the present disclosure adopts the molecular vibration activation energy confirmation method in the above embodiments, and can solve the technical problem that the vibration activation intensity of each vibration mode and the vibration activation energy cannot be determined at present. Compared with the prior art, the molecular vibration activation energy confirmation device provided by the present disclosure has the same beneficial effects as the molecular vibration activation energy confirmation method provided by the above embodiments, and other technical features in the molecular vibration activation energy confirmation device are the same as the features disclosed in the above embodiments, which will not be repeated here.

[0159] It should be understood that various aspects of the disclosure can be implemented in hardware, software, firmware, or a combination thereof. In the description of the embodiments above, specific features, structures, materials or characteristics can be combined in any suitable manner in one or more embodiments or examples.

[0160] The above description is merely illustrative of the application and is not intended to limit the scope of the application. Any modifications or equivalents of the application should be construed as falling within the scope of the application. The scope of the application should be determined by the appended claims.

[0161] The application provides a computer readable storage medium having stored thereon computer readable program instructions (i.e., a computer program) for performing the method of confirming the molecular vibration activation energy in the above-described embodiments.

[0162] The computer readable storage medium provided by the application may, for example, be a U disk, but is not limited to an electric, magnetic, optical, electromagnetic, infrared, or semiconductor system or device, or any combination thereof. More specific examples of the computer readable storage medium can include, but are not limited to, an electric connection having one or more conductive wires, a portable computer disk, a hard disk, a random access memory (RAM), a read only memory (ROM), an erasable programmable read only memory (EPROM or flash memory), an optical fiber, a portable compact disk read only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination thereof. In the embodiments, the computer readable storage medium can be any tangible medium containing or storing a program that can be used by or in conjunction with an instruction execution system or device. The program code contained on the computer readable storage medium can be transmitted by any suitable medium, including but not limited to an electric wire, an optical cable, an RF (Radio Frequency), etc., or any suitable combination thereof.

[0163] The above-described computer readable storage medium can be contained in the device for confirming the molecular vibration activation energy, or can exist separately without being assembled into the device for confirming the molecular vibration activation energy.

[0164] The computer readable storage medium described above carries one or more programs, when the one or more programs are executed by the molecular vibration activation energy confirmation device, cause the molecular vibration activation energy confirmation device to: acquire energy distribution, frequency of molecular vibration in each vibration mode, and population distribution on each vibration energy level in each vibration mode; multiply the corresponding energy distribution and population distribution on each vibration energy level in each vibration mode as the vibration activation intensity on each vibration energy level in each vibration mode; and determine the vibration activation energy of the molecular ensemble based on the vibration activation intensity and the frequency.

[0165] Computer program code for carrying out operations of the present application can be written in any combination of one or more programming languages, including an object oriented programming language such as Java, Smalltalk, C++ or the like and conventional procedural programming languages, such as the "C" programming language or similar programming languages. The program code can execute entirely on the user's computer, partly on the user's computer, as a stand-alone software package, partly on the user's computer and partly on a remote computer or entirely on the remote computer or server. In the latter scenario, the remote computer can be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or the connection can be made to an external computer (for example, through the Internet using an Internet Service Provider).

[0166] The flow diagrams and the block diagrams in the drawings are illustrations of architectures, functionalities, and operations of possible implementations of systems, methods, and computer program products according to various embodiments of present application. In this regard, each block in the flow diagrams or block diagrams can represent a module, a procedure, or a part of code, which comprises one or more executable instructions for implementing the specified logical functions. It should also be noted that in some alternative implementations, the functions noted in the blocks can occur out of the order noted in the figures. For example, two blocks shown in succession may, in fact, be executed substantially concurrently or the blocks may

[0167] The modules involved in the embodiments of the present application can be implemented in the form of software or in the form of hardware. Among them, the name of the module does not constitute a limitation on the unit itself in some cases.

[0168] The readable storage medium provided by the present application is a computer readable storage medium, which stores computer readable program instructions (i.e. computer programs) for executing the above-mentioned method for confirming molecular vibration activation energy, and can solve the technical problem that the vibration activation intensity and vibration activation energy of each vibration mode cannot be determined at present. Compared with the prior art, the computer readable storage medium provided by the present application has the same beneficial effects as the method for confirming molecular vibration activation energy provided by the above-mentioned embodiments, and will not be described here.

[0169] The present application also provides a computer program product comprising a computer program, which, when executed by a processor, implements the steps of the above-mentioned method for confirming molecular vibration activation energy.

[0170] The computer program product provided by the present application can solve the technical problem that the vibration activation intensity and vibration activation energy of each vibration mode cannot be determined at present. Compared with the prior art, the computer program product provided by the present application has the same beneficial effects as the method for confirming molecular vibration activation energy provided by the above-mentioned embodiments, and will not be described here.

[0171] The above-mentioned is only part of the embodiments of the present application, and does not limit the patent scope of the present application. Any equivalent structural transformation, direct / indirect application in other related technical fields based on the technical concept of the present application, and the content of the specification and drawings are included in the patent protection scope of the present application.

Claims

1. A method for confirming the activation energy of molecular vibrations, characterized in that, The methods for confirming the molecular vibrational activation energy include: To obtain the energy distribution, frequency, and population of each vibrational energy level in each vibrational mode of molecular vibration; The product of the energy distribution and the number population at each vibration level in each vibration mode is taken as the vibration activation intensity at each vibration level in each vibration mode. Based on the vibrational activation intensity and the frequency, the vibrational activation energy of the molecular population is determined. The step of obtaining the population distribution of molecular vibrations at each vibrational energy level in each vibrational mode includes: Determine the partition function of the ground state of molecular vibration in each vibrational mode and the number N of vibrational energy levels, where N is a positive integer; Based on the 0th to N-1th order expansion terms of the partition function, determine the partition functions of the 1st to Nth vibrational energy levels; By approximating the partition functions of the vibration ground state and the first to Nth vibration energy levels, we obtain the partition functions of the vibration ground state and the first to Nth vibration energy levels after transformation. Based on the transformed partition function, the population of molecular vibrations at the first to Nth vibrational energy levels in each vibrational mode is determined.

2. The method for confirming the activation energy of molecular vibration as described in claim 1, characterized in that, The step of determining the vibrational activation energy of the molecular population based on the vibrational activation intensity and the frequency includes: Determine the proportion of the vibration activation intensity of each vibration mode in the sum of the vibration activation intensities of all vibration modes; The vibrational activation energy of the molecules is obtained by weighting the frequencies using the percentages as weights.

3. The method for confirming the activation energy of molecular vibration as described in claim 1, characterized in that, Prior to the step of determining the vibrational activation energy of the total molecular population based on the vibrational activation intensity and the frequency, the following steps are included: Obtain the boundary wavenumbers for each vibration mode; The low-frequency region and the high-frequency region are divided by the threshold wavenumber, wherein the wavenumber greater than or equal to the threshold wavenumber is the high-frequency region, and the wavenumber less than the threshold wavenumber is the low-frequency region. Obtain the sum of the first vibration activation intensities in the high-frequency region and the sum of the second vibration activation intensities in the low-frequency region; Based on the comparison between the ratio of the sum of the first vibrational activation intensities and the sum of the second vibrational activation intensities and a preset ratio, the vibrational modes used to calculate the molecular vibrational activation energy are determined.

4. The method for confirming the activation energy of molecular vibration as described in claim 3, characterized in that, The step of determining the vibrational mode used to calculate the molecular vibrational activation energy based on the comparison result of the ratio of the sum of the first vibrational activation intensity and the sum of the second vibrational activation intensity with a preset ratio includes: If the ratio of the sum of the first vibration activation intensity to the sum of the second vibration activation intensity is greater than or equal to a preset ratio, then the vibration mode in the high-frequency region is selected. If the ratio of the sum of the first vibration activation intensity to the sum of the second vibration activation intensity is less than a preset ratio, then all vibration modes are selected.

5. The method for confirming the activation energy of molecular vibration as described in claim 3, characterized in that, The step of determining the vibrational activation energy of the molecular population based on the vibrational activation intensity and the frequency includes: If a high-frequency vibrational mode is selected, the vibrational activation energy of the molecular population is determined based on the vibrational activation intensity and frequency of the high-frequency vibrational mode. If all vibrational modes are selected, the vibrational activation energy of the molecular population is determined based on the vibrational activation intensity and frequency of all vibrational modes.

6. A device for confirming the activation energy of molecular vibrations, characterized in that, The device for confirming the molecular vibrational activation energy includes: The acquisition module is used to acquire the energy distribution, frequency, and population of each vibrational energy level in each vibrational mode of molecular vibration. The vibration activation intensity determination module is used to take the product of the energy distribution and the number population corresponding to each vibration energy level in each vibration mode as the vibration activation intensity in each vibration energy level in each vibration mode. A molecular vibration activation energy determination module is used to determine the overall vibration activation energy of molecules based on the vibration activation intensity and the frequency. The step of obtaining the population distribution of molecular vibrations at each vibrational energy level in each vibrational mode includes: Determine the partition function of the ground state of molecular vibration in each vibrational mode and the number N of vibrational energy levels, where N is a positive integer; Based on the 0th to N-1th order expansion terms of the partition function, determine the partition functions of the 1st to Nth vibrational energy levels; By approximating the partition functions of the vibration ground state and the first to Nth vibration energy levels, we obtain the partition functions of the vibration ground state and the first to Nth vibration energy levels after transformation. Based on the transformed partition function, the population of molecular vibrations at the first to Nth vibrational energy levels in each vibrational mode is determined.

7. A device for confirming the activation energy of molecular vibrations, characterized in that, The device for confirming molecular vibrational activation energy includes: a memory, a processor, and a computer program stored in the memory and executable on the processor, the computer program being configured to implement the steps of the method for confirming molecular vibrational activation energy as described in any one of claims 1 to 5.

8. A storage medium, characterized in that, The storage medium is a computer-readable storage medium, and a computer program is stored on the storage medium. When the computer program is executed by a processor, it implements the steps of the method for confirming the molecular vibrational activation energy as described in any one of claims 1 to 5.

9. A computer program product, characterized in that, The computer program product includes a computer program that, when executed by a processor, implements the steps of the method for confirming the molecular vibrational activation energy as described in any one of claims 1 to 5.

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