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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4850413/ https://www.ncbi.nlm.nih.gov/pubmed/27125781 http://dx.doi.org/10.1038/srep25083 |