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

Internet

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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