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Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H(2)(X(1)Σ(+)(g)) → LiH(X(1)Σ(+)) + H reaction
The global diabatic potential energy surfaces which are correlated with the ground state 1A′ and the excited state 2A′ of the Li(2p) + H(2) reaction are presented in this study. The multi-reference configuration interaction method and large basis sets (aug-cc-pVQZ for H atom and cc-pwCVQZ for Li ato...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4850413/ https://ncbi.nlm.nih.gov/pubmed/27125781 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep25083 |
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