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...
| Published in: | BioMed Research International pp. 1 - 16 |
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| Main Authors: | , , , , , , , |
| Format: | equations & formulas pictorial research tables/charts Journal Article |
| Published: |
Wiley-Blackwell
6/16/2022
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| Online Access: | View this record in EBSCOhost |