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

Abstract

The invention discloses a method, a device and equipment for confirming molecular vibration activation energy, a medium and a product, and relates to the technical field of thermal vibration activation. According to the molecular vibration activation energy confirmation method, the energy distribution and the frequency of molecular vibration in each vibration mode and the number distribution of molecular vibration on each vibration energy level in each vibration mode are obtained, and the vibration activation intensity on each vibration energy level in each vibration mode is determined according to the energy distribution and the number distribution. And finally, determining the overall vibration activation energy of the molecules based on the vibration activation intensity and frequency. The overall vibration activation energy of the molecules is determined on the basis of the vibration activation intensity and frequency by defining the vibration activation intensity positively correlated with the ability of vibration activation (transition of the molecules from a vibration level with a vibration quantum number of 0 to a vibration level with a vibration quantum number of greater than or equal to 1) in a vibration mode for the first time.

Description

Technical Field

[0001] This application relates to the technical field of thermal vibration activation, and more particularly to a method, apparatus, device, storage medium, and computer program product for confirming molecular vibration activation energy. Background Technology

[0002] Thermal vibrational activation is an important physical mechanism for the functioning of some organic semiconductor molecules. It involves using thermal energy (heat) to induce or enhance vibrations of atoms, molecules, or lattices within a substance, thereby providing sufficient energy to overcome energy barriers and promote certain physical or chemical processes. For example, anti-Stokes shift organic molecules absorb ambient thermal energy in their electronic ground state (S0), exciting themselves from their vibrational ground state (vibrational energy level with a vibrational quantum number of 0) to a vibrationally excited state (vibrational energy level with a vibrational quantum number greater than or equal to 1). They then absorb photons and are excited to an electronically excited state, subsequently emitting photons through spontaneous emission transitions, achieving the unique physical process of absorbing low-energy photons and emitting high-energy photons. Another example is TADF (thermally activated delayed fluorescence) molecules, which absorb ambient thermal energy in their excited triplet state (T1), undergoing a transition from the vibrational ground state to a vibrationally excited state, thus overcoming the energy gap (ΔE) between the excited singlet state (S1) and T1. ST This enables reverse intersystem crossing (rISC).

[0003] The study and description of molecular vibrational activation can guide the development of the aforementioned material types. Experimentally, complex and time-consuming temperature-dependent experiments are typically employed to obtain the luminescence properties of molecules at different temperatures. Then, based on the variation of luminescence properties with temperature, the overall vibrational activation energy of the molecule is deduced using the Arrhenius equation. However, even with the obtained activation energy, it is impossible to investigate the intensity of each vibrational mode participating in the vibrational activation process. Currently, there is an urgent need for a method that can theoretically evaluate the vibrational activation intensity of each vibrational mode and the overall vibrational activation energy of the molecule. Establishing such a theoretical method would allow for the prediction of the vibrational activation properties of a molecule before its specific structure is actually synthesized, reducing manpower and material costs and shortening the material development cycle.

[0004] The above content is only used to help understand the technical solution of this application and does not represent an admission that the above content is prior art. Summary of the Invention

[0005] The main objective of this application is to provide a method, apparatus, device, storage medium, and computer program product for confirming molecular vibrational activation energy, aiming to solve the technical problem that it is currently impossible to determine the vibrational activation intensity of each vibrational mode and the overall vibrational activation energy of the molecule.

[0006] To achieve the above objectives, this application proposes a method for confirming the activation energy of molecular vibrations, the method comprising: 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.

[0007] In one embodiment, 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.

[0008] In one embodiment, 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.

[0009] In one embodiment, the step of determining the vibrational activation energy of the molecular population based on the vibrational activation intensity and the frequency includes: 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.

[0010] In one embodiment, the step of determining the vibrational mode used to calculate the molecular vibrational activation energy based on a 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 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.

[0011] In one embodiment, 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.

[0012] Furthermore, to achieve the above objectives, this application also proposes a device for confirming the activation energy of molecular vibrations, the device comprising: 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.

[0013] In addition, to achieve the above objectives, this application also proposes a device for confirming molecular vibrational activation energy, the device comprising: 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 above.

[0014] In addition, to achieve the above objectives, this application also proposes a storage medium, which is a computer-readable storage medium, on which a computer program is stored, and when the computer program is executed by a processor, it implements the steps of the method for confirming molecular vibrational activation energy as described above.

[0015] In addition, to achieve the above objectives, this application also provides a computer program product, which includes a computer program that, when executed by a processor, implements the steps of the method for confirming molecular vibrational activation energy as described above.

[0016] One or more technical solutions proposed in this application have at least the following technical effects: This application proposes a method for confirming the vibrational activation energy of molecules. This method involves obtaining the energy distribution, frequency, and population of each vibrational energy level within each vibrational mode, and determining the vibrational activation intensity at each vibrational energy level based on the energy distribution and population. Finally, the overall vibrational activation energy of the molecule is determined based on the vibrational activation intensity and frequency. This method defines, for the first time, the vibrational activation intensity, which is positively correlated with the ability of a vibrational mode to perform vibrational activation (the transition of a molecule from a vibrational energy level with a vibrational quantum number of 0 to a vibrational energy level with a vibrational quantum number greater than or equal to 1). Based on this vibrational activation intensity and frequency, the overall vibrational activation energy of the molecule is then determined. In summary, this application provides a method for determining the vibrational activation intensity of each vibrational mode, and a method for further determining the overall vibrational activation energy of the molecule based on the vibrational activation intensity and the frequency of molecular vibrations within each vibrational mode. Attached Figure Description

[0017] The accompanying drawings, which are incorporated in and form part of this specification, illustrate embodiments consistent with this application and, together with the description, serve to explain the principles of this application.

[0018] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, for those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0019] Figure 1 A flowchart illustrating the first embodiment of the method for confirming the molecular vibrational activation energy of this application; Figure 2 A schematic diagram of the vibrational activation spectrum of anthracene provided for the method of confirming the molecular vibrational activation energy of this application; Figure 3 A schematic diagram of the vibrational activation spectrum of rubrene provided for the method of confirming the molecular vibrational activation energy of this application; Figure 4 A schematic diagram of the vibrational activation spectrum of Rhodamine 101 provided for the method of confirming the molecular vibrational activation energy of this application; Figure 5 A schematic diagram of the vibrational activation spectrum of NRh-1 provided for the method of confirming the molecular vibrational activation energy of this application; Figure 6 This is a schematic diagram of the module structure of the device for confirming the molecular vibrational activation energy in an embodiment of this application. Figure 7 This is a schematic diagram of the hardware operating environment involved in the method for confirming molecular vibrational activation energy in the embodiments of this application.

[0020] The purpose, features, and advantages of this application will be further explained in conjunction with the embodiments and with reference to the accompanying drawings. Detailed Implementation

[0021] It should be understood that the specific embodiments described herein are merely illustrative of the technical solutions of this application and are not intended to limit this application.

[0022] To better understand the technical solution of this application, a detailed description will be provided below in conjunction with the accompanying drawings and specific implementation methods.

[0023] It should be noted that the executing entity in this embodiment can be a computing service device with data processing, network communication, and program execution functions, such as a tablet computer, personal computer, or mobile phone, or an electronic device capable of performing the above functions, a device for confirming molecular vibrational activation energy, etc. The following description uses a device for confirming molecular vibrational activation energy as an example to illustrate this embodiment and the subsequent embodiments.

[0024] Based on this, embodiments of this application provide a method for confirming molecular vibrational activation energy, referring to... Figure 1 , Figure 1 This is a flowchart illustrating the first embodiment of the method for confirming the molecular vibrational activation energy of this application.

[0025] In this embodiment, the method for confirming the molecular vibrational activation energy includes steps S10 to S30: Step S10: Obtain the energy distribution, frequency, and number population of each vibrational energy level in each vibrational mode of molecular vibration. According to the approximation principle of simple harmonic vibration, the vibration energy levels are evenly distributed with an energy difference of 1 / 2h. ω m The energy of the vibrational energy level of the m-th vibrational mode can be expressed as: E υ,n = ( υ+ 1 / 2) h ω m ( υ = 0, 1, 2 …)(1) in, υ Let h be the vibrational quantum number, and h be the reduced Planck constant. ω m Let be the angular frequency of the m-th vibration mode, and let be the vibration frequency of 1 / 2h. ω m .

[0026] It is important to note that, in quantum chemical theoretical calculations, the frequency of a vibrational mode (in wavenumber terms) is equal to the energy difference between the vibrational energy levels with a vibrational quantum number of 0 and a vibrational quantum number of 1, i.e., 1 / 2h. ω m .

[0027] The energy distribution of molecular vibrations in each vibrational mode, i.e. I m There are various ways to describe it, such as Raman activity distribution, vibrational coupling integral, etc. This embodiment chooses energy distribution. I m The intrinsic intensity of vibrational modes has the following advantages: (1) The intrinsic intensity of vibrational modes is a dimensionless parameter, which makes it easy to keep the unit constant in subsequent calculations; (2) The intrinsic intensity of vibrational modes can be obtained by relatively simple quantum chemical calculations, which are less time-consuming than Raman activity and vibrational coupling integrals, and the intensity is usually less correlated with the basis set level selected in the quantum chemical calculation (empirically in this field), so it is more robust; (3) The intrinsic intensity of vibrational modes is a parameter that essentially reflects the distribution of molecular vibrational energy. In one embodiment, the vibration intensity is output by a quantum chemical calculation program, which outputs the vibration intensity in various forms, among which the dimensionless intrinsic vibration intensity is adopted.

[0028] In one feasible implementation, step S10 may include steps A11 to A14: Step A11: Determine the partition function of the ground state of the molecular vibration in each vibrational mode and the number N of vibrational energy levels, where N is a positive integer; Step A12: 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; Step A13: Approximate the partition functions of the vibration ground state and the first to Nth vibration energy levels to obtain the partition functions of the vibration ground state and the first to Nth vibration energy levels after transformation; Step A14: Determine the population of molecular vibrations at the first to Nth vibrational energy levels in each vibrational mode based on the converted partition function.

[0029] Taking a specific vibration mode as an example, the ground state of this vibration mode ( v The partition function of 0) can be expressed as: Q 0,m = 1 + e -βε + e -2βε +…+ e -υβε (2) in, β = 1 / k B T . k B It is the Boltzmann distribution coefficient. T It's temperature. ε = h ω .

[0030] Regarding the number of vibrational energy levels N, theoretically, the number of vibrationally excited states is infinite. However, in practice, the first vibrationally excited state is usually the dominant thermally activated state. This embodiment extends to the third vibrationally excited state to include as many possible thermal vibrational activation scenarios as possible. That is, in this embodiment, N is set to 3.

[0031] Based on this, by removing the 0th, 1st, and 2nd order expansion terms of equation (2), we obtain the partition functions of the 1st, 2nd, and 3rd vibrational excited states: Q 1,m = e -βε + e -2βε +…+ e -υβε (3) Q 2,m = e -2βε + e -3βε +…+ e -υβε (4) Q 3,m = e -3βε + e -4βε +…+ e -υβε (5) Next, we will use the following approximation method to derive equations (2), (3), (4), and (5).

[0032] = 0(6) It should be noted that formula (6) uses the idea and method of limit approximation. In this embodiment, the approximation method is not limited.

[0033] Equations (2), (3), (4), and (5) can be transformed into: Q 0,m = 1 / (1- e -βε (7) Q 1,m = e -βε / (1- e -βε (8) Q 2,m = e -2βε / (1- e -βε (9) Q 3,m = e -3βε / (1- e -βε (10) The population distribution of the first, second, and third vibrational excited states can be obtained as follows: P 1,m = Q 1,m / Q 0,m = e -βε (11) P 2,m = Q 2,m / Q 0,m = e -2βε (12) P 3,m = Q 3,m / Q 0,m = e -3βε (13) Step S20: 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. The expression for the vibration activation intensity proposed in this embodiment is as follows: A 1,m = I m · P 1,m = I m e -βε (14) A 2,m = I m · P 2,m =I m e -2βε (15) A 3,m = I m · P 3,m = I m e -3βε (16) in, I m It is the first m The intrinsic intensity of each vibration mode.

[0034] It should be noted that the concept of vibrational activation intensity is proposed for the first time in this application, and it is positively correlated with the ability of vibrational modes to undergo vibrational activation (the transition of a molecule from a vibrational energy level with a vibrational quantum number of 0 to a vibrational energy level with a vibrational quantum number greater than or equal to 1). Specifically, it refers to... I m and P 1,m 、P 1,m 、P 1,m The method of calculating vibrational activation intensity by multiplication is a first proposed calculation method in this application. The calculation of the "vibrational activation capacity" mentioned above requires multiplying parameters that reflect the energy distribution of molecular vibrations across various vibrational modes (…). I m ), and parameters that reflect the quantity population of each vibration mode at each vibration energy level ( P 1,m 、P 1,m 、P 1,m Multiply them to obtain the population of energy at each vibrational energy level in each vibrational mode. A 1,m 、 A 2,m 、A 3,m The population of energy at each vibrational energy level in each vibrational mode is a way of demonstrating the "vibrational activation capability".

[0035] Step S30: Determine the overall vibrational activation energy of the molecules based on the vibrational activation intensity and frequency.

[0036] Molecular vibrational activation energy represents the maximum energy that a molecule can overcome to reach a vibrationally excited state (the energy difference between the initial and final states in the vibrational excitation process). Knowing this information provides a direct reflection of a molecule's ability to undergo vibrational activation and can serve as a reference indicator for modifying molecules and designing new molecular structures. The significance of this parameter is that it provides a way to comprehensively measure complex physical processes using a single parameter value. The key point of this embodiment is that it offers a method for synthesizing complex information: based on vibrational activation intensity and frequency, determining the molecular vibrational activation energy at each vibrational energy level in each vibrational mode, i.e., the overall vibrational activation energy of the molecule.

[0037] In one feasible implementation, step S30 may include steps B11-B12: Step B11: Determine the proportion of the vibration activation intensity of each vibration mode in the sum of the vibration activation intensities of all vibration modes. Step B12: The frequency is weighted and summed using the proportion as a weight to obtain the overall vibrational activation energy of the molecule.

[0038] In this embodiment, the frequencies of each vibration mode are... A 1,m The weighted average of the proportions of all vibration modes is calculated using the following formula: E 1,a = = (17) in, E 1,a It refers to the activation energy of the final state of vibrational activation, which is the first vibrationally excited state. a The number of atoms in the molecule. For the first m The percentage of the vibration activation intensity of a particular vibration mode out of the total vibration activation intensity of all vibration modes. A 1,m These are custom parameters defined in this embodiment. ε = h ω m For general physical parameters, in equation (17) The percentage (a number representing the proportion) reflects the number of... m The weighting coefficients of the frequencies of each vibration mode, i.e., the percentage values ​​obtained after calculating the custom parameters in this embodiment, can be multiplied by the general physical parameters. Similarly, for the activation of the second and third vibrational excited states: E 2,a = (18) E 3,a = (19) Using molecular vibrational activation energy as a basis, the success of a newly designed molecular structure can be measured. A higher vibrational activation energy indicates a successful design of a molecule with vibrational activation capability. In the design process, besides obtaining the vibrational activation energy, it is also desirable to evaluate the contribution of each vibrational mode to the activation energy and to understand the vibrational activation intensity of each mode. This provides more information on the correlation between molecular vibration and vibrational activation, thereby improving the design success rate. Specifically, the vibrational activation intensity of each vibrational mode reflects its contribution to the vibrational activation process of the molecule.

[0039] In one feasible implementation, steps C11-C14 may be included before step S30: Step C11: Obtain the boundary wavenumbers for each vibration mode; Step C12: Divide the low-frequency region and the high-frequency region by the threshold wavenumber. The region with a wavenumber greater than or equal to the threshold wavenumber is the high-frequency region, and the region with a wavenumber less than the threshold wavenumber is the low-frequency region. Step C13: Obtain the sum of the first vibration activation intensity in the high-frequency region and the sum of the second vibration activation intensity in the low-frequency region; Step C14: 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 the preset ratio, determine the vibrational mode used to calculate the molecular vibrational activation energy.

[0040] Due to the existence of certain errors between calculation and experiment, based on practical experience, a temperature of 400K is used when calculating the activation energy.

[0041] When using equations (17), (18), and (19), since most organic systems are within 1000 cm⁻¹ -1 The area is therefore divided into two regions: a low-frequency region and a high-frequency region, with the boundary wavenumber between the two regions being 1000 cm⁻¹. -1 .

[0042] Furthermore, by comparing the ratio of the sum of the first vibrational activation intensities in the high-frequency region and the sum of the second vibrational activation intensities in the low-frequency region with a preset ratio, the vibrational modes used to calculate the molecular vibrational activation energy are determined.

[0043] In one feasible implementation, step C14 may include steps C14A to C14B: Step C14A: If the ratio of the sum of the first vibration activation intensity and 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. In step C14B, if the ratio of the sum of the first vibration activation intensity and the sum of the second vibration activation intensity is less than a preset ratio, then all vibration modes are selected.

[0044] Define the ratio: R= ( v m ≥1000 cm -1 ) / ( v m <1000 cm -1 (20) in, v m For the first m Wave number of each vibration mode.

[0045] The preset ratio is an adjustable parameter that characterizes physical significance and is determined by human experience. In this embodiment, the preset ratio is 1 / 3.

[0046] In another feasible implementation, step S30 may include steps D11-D12: Step D11: If a high-frequency vibrational mode is selected, the vibrational activation energy of the entire molecule is determined based on the vibrational activation intensity and frequency of the high-frequency vibrational mode. Step D12: If all vibrational modes are selected, the vibrational activation energy of the molecular whole is determined based on the vibrational activation intensity and frequency of all vibrational modes.

[0047] like: R ≥1 / 3(21) The activation energy is calculated using only the vibration modes in the high-frequency region. E 1,a = ( v q >1000 cm -1 )(twenty two) E 2,a = ( v q >1000 cm -1 )(twenty three) E 3,a = ( v q >1000 cm -1)(twenty four) in, v q For the first q Wave number of each vibration mode.

[0048] like: R <1 / 3(25) but E 1,a , E 2,a , E 3,a The calculations are the same as those in formulas (17), (18), and (19).

[0049] The method for confirming the molecular vibrational activation energy in this application is based on the derivation of formulas from statistical thermodynamics and combined with quantum chemical calculation techniques. A method for calculating the vibrational activation intensity and vibrational activation energy of each vibrational mode is designed. According to equations (14), (15), and (16), the vibrational frequency of each vibrational mode is set to 1 / 2h. ω m The vibration activation intensity is represented by the wave number on the x-axis. A 1,m , A 2,m , A 3,m Using the vertical axis as the ordinate, the vibrational activation spectrum is obtained. Figure 2 and 3 The vibrational activation spectra of anthracene and rubrene were displayed. Based on experimental evidence, anthracene and rubrene are typical molecules that do not exhibit anti-Stokes shift luminescence. Figure 4 and Figure 5 These are the vibrational activation spectra of rhodamine 101 and NRh-1 molecules. Rhodamine 101 and NRh-1 molecules are molecules exhibiting anti-Stokes shift luminescence (the anti-Stokes shift luminescence behavior of rhodamine 101 was reported in J. Phys. Chem. A 1998, 102, 4428-4437; the anti-Stokes shift luminescence behavior of NRh-1 was reported in Chem. Commun., 2016, 52, 7466-7469). The calculation results obtained according to the method proposed in this application ( Figures 2-4 As can be seen, compared to anthracene and rubrene molecules, which possess strong vibrational activation in only a few vibrational modes, rhodamine 101 exhibits vibrational activation in a wider range of vibrational modes. Especially in the 0–400 cm⁻¹ and 1200 cm⁻¹ ranges, rhodamine 101 demonstrates more and stronger vibrational activation than anthracene; NRh-1 molecules exhibit even stronger vibrational activation intensity in these wavenumber ranges. Therefore, the calculation results of the method proposed in this application are consistent with the main experimental conclusions.

[0050] It should be noted that the above examples are only for understanding this application and do not constitute a limitation on the method for confirming the molecular vibrational activation energy of this application. Any simple modifications based on this technical concept are within the scope of protection of this application.

[0051] This application also provides a device for confirming the activation energy of molecular vibrations, please refer to... Figure 6 The device for confirming the molecular vibrational activation energy includes: The acquisition module 10 is used to acquire the energy distribution, frequency, and number population of each vibrational energy level in each vibrational mode of molecular vibration. The vibration activation intensity determination module 20 is used to take the product of the energy distribution and the number population at each vibration level under each vibration mode as the vibration activation intensity at each vibration level under each vibration mode. The molecular vibration activation energy determination module 30 is used to determine the overall vibration activation energy of molecules based on vibration activation intensity and frequency.

[0052] In one embodiment, the acquisition module 10 is further configured to: 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.

[0053] In one embodiment, the molecular vibration activation energy determination module 30 is further configured to: Determine the proportion of the vibration activation intensity of each vibration mode in the sum of the vibration activation intensities of all vibration modes; By weighting the frequencies according to their proportions, the vibrational activation energy of the entire molecule is obtained.

[0054] In one embodiment, the molecular vibration activation energy determination module 30 is further configured to: Before the step of determining the vibrational activation energy of the molecular population based on vibrational activation intensity and frequency: obtain the boundary wavenumbers of each vibrational mode; divide the low-frequency region and the high-frequency region by the boundary wavenumbers, wherein the wavenumbers greater than or equal to the boundary wavenumbers are the high-frequency region, and the wavenumbers less than the boundary wavenumbers are the low-frequency region; obtain the first sum of vibrational activation intensities in the high-frequency region and the second sum of vibrational activation intensities in the low-frequency region; and determine the vibrational modes used to calculate the molecular vibrational activation energy based on the comparison result of the ratio of the first sum of vibrational activation intensities and the second sum of vibrational activation intensities with a preset ratio.

[0055] In one embodiment, the molecular vibration activation energy determination module 30 is further configured to: If the ratio of the sum of the first vibration activation intensity and 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 and the sum of the second vibration activation intensity is less than a preset ratio, then all vibration modes are selected.

[0056] In one embodiment, the molecular vibration activation energy determination module 30 is further configured to: If a high-frequency vibrational mode is selected, the vibrational activation energy of the entire molecule 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.

[0057] 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.

[0058] 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.

[0059] The following is for reference. Figure 7The 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.

[0060] like Figure 7 As shown, the device for confirming molecular vibrational activation energy may include a processing device 1001 (e.g., a central processing unit, a graphics processing unit, etc.), which can perform various appropriate actions and processes according to a program stored in a read-only memory 1002 or a program loaded from a storage device 1003 into a random access memory 1004. The random access memory 1004 also stores various programs and data required for the operation of the device for confirming molecular vibrational activation energy. The processing device 1001, the read-only memory 1002, and the random access memory 1004 are interconnected via a bus 1005. An input / output interface 1006 is also connected to the bus. Typically, the following systems can be connected to the input / output interface 1006: input devices 1007 including, for example, a touchscreen, touchpad, keyboard, mouse, image sensor, microphone, accelerometer, gyroscope, etc.; output devices 1008 including, for example, a liquid crystal display (LCD), speaker, vibrator, etc.; storage devices 1003 including, for example, magnetic tape, hard disk, etc.; and communication devices 1009. Communication device 1009 allows the molecular vibration activation energy verification device to communicate wirelessly or wiredly with other devices to exchange data. Although the figures show molecular vibration activation energy verification devices with various systems, it should be understood that implementation or possession of all the systems shown is not required. More or fewer systems may be implemented alternatively.

[0061] Specifically, according to the embodiments disclosed in this application, the processes described above with reference to the flowcharts can be implemented as computer software programs. For example, embodiments disclosed in this application 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 via a communication device, or installed from storage device 1003, or installed from read-only memory 1002. When the computer program is executed by processing device 1001, it performs the functions defined in the methods of the embodiments disclosed in this application.

[0062] 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 this molecular vibration activation energy confirmation device are the same as those disclosed in the method of the previous embodiment, and will not be repeated here.

[0063] It should be understood that the various parts disclosed in this application can be implemented using hardware, software, firmware, or a combination thereof. In the description of the above embodiments, specific features, structures, materials, or characteristics can be combined in any suitable manner in one or more embodiments or examples.

[0064] The above description is merely a specific embodiment of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

[0065] This application provides a computer-readable storage medium having computer-readable program instructions (i.e., a computer program) stored thereon, the computer-readable program instructions being used to execute the method for confirming the molecular vibrational activation energy in the above embodiments.

[0066] The computer-readable storage medium provided in this application may be, for example, a USB flash drive, but is not limited to, electrical, magnetic, optical, electromagnetic, infrared, or semiconductor systems or devices, or any combination thereof. More specific examples of computer-readable storage media may include, but are not limited to: electrical connections having one or more wires, portable computer disks, hard disks, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), optical fiber, portable compact disk read-only memory (CD-ROM), optical storage devices, magnetic storage devices, or any suitable combination thereof. In this embodiment, the computer-readable storage medium may 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 may be transmitted using any suitable medium, including but not limited to: wires, optical cables, RF (Radio Frequency), etc., or any suitable combination thereof.

[0067] The aforementioned computer-readable storage medium may be included in the device for confirming molecular vibrational activation energy; or it may exist independently and not assembled into the device for confirming molecular vibrational activation energy.

[0068] The aforementioned computer-readable storage medium carries one or more programs, which, when executed by the molecular vibration activation energy confirmation device, cause the molecular vibration activation energy confirmation device to: acquire the energy distribution, frequency, and population of molecular vibrations at each vibrational energy level in each vibrational mode; take the product of the energy distribution and population at each vibrational energy level in each vibrational mode as the vibrational activation intensity at each vibrational energy level in each vibrational mode; and determine the overall vibrational activation energy of the molecules based on the vibrational activation intensity and frequency.

[0069] Computer program code for performing the operations of this application can be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, and C++, and conventional procedural programming languages ​​such as the "C" language or similar programming languages. The program code can be executed entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving remote computers, the remote computer can be connected to the user's computer via any type of network—including a Local Area Network (LAN) or a Wide Area Network (WAN)—or can be connected to an external computer (e.g., via the Internet using an Internet service provider).

[0070] The flowcharts and block diagrams in the accompanying drawings illustrate the architecture, functionality, and operation of possible implementations of systems, methods, and computer program products according to various embodiments of this application. In this regard, each block in a flowchart or block diagram may represent a module, segment, or portion of code containing one or more executable instructions for implementing a specified logical function. It should also be noted that in some alternative implementations, the functions indicated in the blocks may occur in a different order than those indicated in the drawings. For example, two consecutively indicated blocks may actually be executed substantially in parallel, and they may sometimes be executed in reverse order, depending on the functions involved. It should also be noted that each block in the block diagrams and / or flowcharts, and combinations of blocks in the block diagrams and / or flowcharts, can be implemented using a dedicated hardware-based system that performs the specified function or operation, or using a combination of dedicated hardware and computer instructions.

[0071] The modules described in the embodiments of this application can be implemented in software or hardware. The names of the modules do not necessarily limit the functionality of the unit itself.

[0072] The readable storage medium provided in this application is a computer-readable storage medium that stores computer-readable program instructions (i.e., a computer program) for executing the above-described method for confirming the molecular vibrational activation energy. This solves the technical problem of currently being unable to determine the vibrational activation intensity and vibrational activation energy of each vibrational mode. Compared with the prior art, the beneficial effects of the computer-readable storage medium provided in this application are the same as those of the method for confirming the molecular vibrational activation energy provided in the above embodiments, and will not be repeated here.

[0073] This application also provides a computer program product, including a computer program that, when executed by a processor, implements the steps of the method for confirming molecular vibrational activation energy as described above.

[0074] The computer program product provided in this application can solve the technical problem that the vibrational activation intensity and vibrational activation energy of each vibrational mode cannot be determined at present. Compared with the prior art, the beneficial effects of the computer program product provided in this application are the same as the beneficial effects of the method for confirming molecular vibrational activation energy provided in the above embodiments, and will not be repeated here.

[0075] The above description is only part of the embodiments of the present application and does not limit the patent scope of the present application. All equivalent structural transformations made by using the contents of the present application specification and drawings under the technical concept of the present application, or direct / indirect application in other related technical fields 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.

2. The method for confirming the activation energy of molecular vibration as described in claim 1, characterized in that, 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.

3. 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.

4. 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.

5. The method for confirming the activation energy of molecular vibration as described in claim 4, 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.

6. The method for confirming the activation energy of molecular vibration as described in claim 4, 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.

7. 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.

8. 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 6.

9. 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 6.

10. 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 6.

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