Molecular electron energy calculation method and system

A technology of electronic energy and calculation method, which is applied in the research field of distillate oil hydrogenation catalyst, can solve the problems of calculation limitation and increase complexity, and achieve the effect of reducing time consumption

Active Publication Date: 2020-03-06
CHINA PETROLEUM & CHEM CORP +1
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Problems solved by technology

These features further increase the complexity of energy calculations for the corresponding hydrocarbons and their derivatives
Although the molecular energy calculation of macromolecular hydrocarbons and their derivatives is ...

Method used

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  • Molecular electron energy calculation method and system
  • Molecular electron energy calculation method and system
  • Molecular electron energy calculation method and system

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Embodiment Construction

[0036] In order to make the purpose, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments It is a part of embodiments of the present invention, but not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts belong to the protection scope of the present invention.

[0037] figure 1 It is a flowchart of the molecular electron energy calculation method provided by the embodiment of the present invention, such as figure 1 As shown, the method includes:

[0038] Step 1. Numbering all the electronic orbitals involved in the molecular system to be calculated, and calculating the binary numbering sequence gro...

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Abstract

The invention provides a molecular electron energy calculation method and system. The method comprises the following steps of: calculating a binary number sequence group A and a quaternary number sequence group B of all electronic orbits according to the atomic orbit truncation radius of a to-be-calculated molecular system, and reducing the binary number sequence group A and the quaternary numbersequence group B to obtain a binary number sequence group A1 and a quaternary number sequence group B1; and reducing the quaternary number sequence group B1 to obtain a quaternary number sequence group B2. According to the method and the system, the time overhead of the whole calculation process can be greatly reduced, and the calculation and evaluation of the electron energy information of larger-scale molecules can be completed within the same calculation time.

Description

technical field [0001] The invention relates to the technical field of distillate oil hydrogenation catalyst research, in particular to a molecular electron energy calculation method and system. Background technique [0002] One of the important tasks of petrochemical industry is to process low-quality, high-impurity and high-dry-point macromolecular crude oil or other pretreated distillate oil through hydrogenation reaction to produce high-quality, low impurity content, high value-added Raw materials for various distillate oil products and downstream petrochemical products. As far as the catalytic process involved in oil processing is concerned, this process is a chemical process in which the chemical reaction is selected and regulated with the help of a catalyst during the chemical reaction. [0003] In the research process, the catalyst can be regarded as a "pseudo-molecule". According to the "frontier orbital theory", the interaction (bonding or weak interaction) betwee...

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Application Information

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IPC IPC(8): G16C20/10
Inventor 王阔黄玉洪马蕊英柳伟
Owner CHINA PETROLEUM & CHEM CORP
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