Issue 64, 2020

Global accurate diabatic potential surfaces for the reaction H + Li2

Abstract

The adiabatic potential energies for the lowest three states of a Li2H system are calculated with a high level ab initio method (MCSCF/MRCI) with a large basis set (aV5Z). The accurate three dimensional B-spline fitting method is used to map the global adiabatic potential energy surfaces, using the existing adiabatic potential energies, for the lowest two adiabatic states of the title reaction system. The different vibrational states and corresponding energies are studied for the diatomic molecule of reactant and products. In order to clearly understand the nonadiabatic process, the avoided crossing area and conical intersection are carefully studied. For further study of the nonadiabatic dynamic reaction, the diabatic potential energy surfaces are deduced in the present work.

Graphical abstract: Global accurate diabatic potential surfaces for the reaction H + Li2

Article information

Article type
Paper
Submitted
02 Jul 2020
Accepted
21 Sep 2020
First published
26 Oct 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 39226-39240

Global accurate diabatic potential surfaces for the reaction H + Li2

R. Yin, N. Gao, J. Cao, Y. Li, D. Wang and X. Huang, RSC Adv., 2020, 10, 39226 DOI: 10.1039/D0RA05777K

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