Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H2

被引：0

作者：

Cao, Jing ^{[1
]}

Gao, Nan ^{[2
]}

Bai, Yuxuan ^{[3
]}

Wang, Dequan ^{[1
]}

Wang, Ming ^{[1
]}

Shi, Shaokang ^{[1
]}

Yang, Xinyu ^{[1
]}

Huang, Xuri ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, Coll Chem, Lab Theoret & Computat Chem, Changchun, Peoples R China

[2] Jilin Univ, Dept Thorac Surg, China Japan Union Hosp, Changchun, Peoples R China

[3] Sichuan Agr Univ, Coll Life Sci, Yaan, Peoples R China

来源：

BIOMED RESEARCH INTERNATIONAL | 2022年 / 2022卷

关键词：

LOWEST ELECTRONIC STATES; AB-INITIO; CONICAL INTERSECTION; HELIUM-ATOM; HE-H2; SCATTERING; DYNAMICS; MOLECULE; REGION; REPRESENTATION;

D O I：

10.1155/2022/7552881

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

The accurate adiabatic and diabatic potential energy surfaces, which are for the two lowest states of He + H-2, are presented in this study. The Molpro 2012 software package is used, and the large basis sets (aug-cc-pV5Z) are selected. The high-level MCSCF/MRCI method is employed to calculate the adiabatic potential energy points of the title reaction system. The triatomic reaction system is described by Jacobi coordinates, and the adiabatic potential energy surfaces are fitted accurately using the B-spline method. The equilibrium structures and electronic energies for the H-2 are provided, and the corresponding different levels of vibrational energies of the ground state are deduced. To better express the diabatic process of the whole reaction, avoid crossing points being calculated and conical intersection also being optimized. Meanwhile, the diabatic potential energy surfaces of the reaction process are constructed. This study will be helpful for the analysis of histopathology and for the study in biological and medical mechanisms.

引用

页数：15

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