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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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Detalles Bibliográficos
Autores principales:	Yuan, Jiuchuang, He, Di, Chen, Maodu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group 2015
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4592959/ https://www.ncbi.nlm.nih.gov/pubmed/26435516 http://dx.doi.org/10.1038/srep14594

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Correction: Global diabatic potential energy surfaces for the BeH(2)(+) system and dynamics studies on the Be(+)((2)P) + H(2)(X(1)Σ(g)(+)) → BeH(+)(X(1)Σ(+)) + H((2)S) reaction
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