Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H(2)

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 a...

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Detalles Bibliográficos
Autores principales: Cao, Jing, Gao, Nan, Bai, Yuxuan, Wang, Dequan, Wang, Ming, Shi, Shaokang, Yang, Xinyu, Huang, Xuri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9225863/
https://www.ncbi.nlm.nih.gov/pubmed/35757471
http://dx.doi.org/10.1155/2022/7552881

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9225863/
https://www.ncbi.nlm.nih.gov/pubmed/35757471
http://dx.doi.org/10.1155/2022/7552881

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