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...
| Publicado en: | BioMed Research International pp. 1 - 16 |
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| Autores principales: | , , , , , , , |
| Formato: | equations & formulas pictorial research tables/charts Journal Article |
| Publicado: |
Wiley-Blackwell
6/16/2022
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| Acceso en línea: | Ver este registro en EBSCOhost |