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

The accurate adiabatic and diabatic potential energy surfaces, which are for the two lowest states of He + H2, 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 adi...

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Published in:BioMed Research International pp. 1 - 16
Main Authors: Cao, Jing, Gao, Nan, Bai, Yuxuan, Wang, Dequan, Wang, Ming, Shi, Shaokang, Yang, Xinyu, Huang, Xuri
Format: equations & formulas pictorial research tables/charts Journal Article
Published: Wiley-Blackwell 6/16/2022
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