Molecular electron energy information calculation method and system

Abstract

The invention provides a molecular electron energy information calculation method and system. The method comprises the following steps of: calculating a binary number sequence group A and a quaternarynumber 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 number sequence 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, and dividing the quaternary number sequence group B2 into a radial basis function interpolation base point set B21 and a radial basis function interpolation calculation point set B22. 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 electronic energy information 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 inter...

AI Technical Summary

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 of great significance to the design of related catalysts, the existing theories and calculations for the calculation of molecular energy of macromolecular hydrocarbons and their derivatives are indeed subject to great restrictions!

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