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Method for searching transition state of chemical reaction

A chemical reaction and transition state technology, applied in chemical process analysis/design, special data processing applications, instruments, etc., can solve problems such as huge workload of chemical reaction experiments, save experimental costs, wide range of judgments, and low equipment requirements Effect

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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0003] The purpose of the present invention is to provide a method for searching the transition state of a chemical reaction that overcomes the shortcoming that the transition state of many chemical reactions in the prior art cannot be obtained through experiments or the experimental workload is huge

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0011] Transition state judgment of oxygen dissociation reaction on Pt(111) surface.

[0012] 1) Construction and optimization of Pt unit cell

[0013] Use the File module of the Materials Studio software to export the original unit cell structure of Pt from the crystal structure database, use the CASTEP module of the Materials Studio software to export the unit cell atomic coordinate information, obtain the .cell file, and establish INCAR, POTCAR, POSCAR, KPOINTS files, Copy the atomic coordinate information in the exported .cell file to the POSCAR file, use the VASP program to perform the energy and pressure tensor minimization calculation with variable unit cell parameters, and obtain the unit cell parameter information for the energy and pressure tensor minimization ;

[0014] 2) Construction and optimization of Pt(111) surface

[0015] Use the Build module of the Materials Studio software to cut the optimized unit cell in step 1, cut out the Pt(111) surface, use the CAS...

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Abstract

The invention discloses a method for searching transition state of chemical reaction. The method for searching the transition state of the chemical reaction includes that S1, calculating structured data files of chemical reaction participation reactants and intermediates to be calculated; S2, acquiring the structured data file of the reactant with the minimum reaction energy and the structured data file of the intermediate with the minimum energy; S3, acquiring an initial structure model of the transition state of the chemical reaction, and leading out the atom fraction coordinates and cell parameter information of the initial structure of the transition state; S4, using a restrictive structure optimization method to search to obtain atom fraction coordinates and cell parameter information of the initial structure of the transition state; S5, carrying out frequency analysis calculation on the atom fraction coordinates and cell parameter information of the initial structure of the transition state of the step 4 through numerical Hessian matrix diagonalization calculation to obtain a new primary structure of the transition state. The method for searching the transition state of the chemical reaction can calculate and judge so long as the chemical reaction transition state is existed, and the difficulty that the calculation and judgment cannot be finished in the experiment is solved.

Description

technical field [0001] The invention relates to a method for searching a transition state of a chemical reaction, in particular to a method for searching a transition state of a chemical reaction by computer simulation calculation. Background technique [0002] The transition state theory of chemical reactions is widely used to explain the mechanism of chemical reactions and the relationship between structure and reactivity. It is generally believed that any adiabatic chemical reaction process must pass through a transition state with energy higher than that of the reactants and products, and this transition state is in the intermediate state of chemical bond formation and breakage, its structure is extremely unstable, and products can be formed, or it may be Back to product. In the actual reaction process, the existence time of the transition state is extremely short, and it is difficult to obtain a large amount of data about the structure and physical properties from the ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG16C20/10
Inventor 曹宵鸣黄健胡培君