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A new potential energy surface for the H(2)S system and dynamics study on the S((1)D) + H(2)(X(1)Σ(g)(+)) reaction
We constructed a new global potential energy surface (PES) for the electronic ground state ((1)A′) of H(2)S based on 21,300 accurate ab initio energy points over a large configuration space. The ab initio energies are obtained from multireference configuration interaction calculations with a Davidso...
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| Publicado no: | Sci Rep |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4592959/ https://ncbi.nlm.nih.gov/pubmed/26435516 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep14594 |
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