Cargando…
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...
Autores principales: | Yuan, Jiuchuang, He, Di, Chen, Maodu |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2015
|
Materias: | |
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 |
Ejemplares similares
-
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
por: He, Di, et al.
Publicado: (2016) -
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
por: Yang, Zijiang, et al.
Publicado: (2018) -
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
por: Yang, Zijiang, et al.
Publicado: (2018) -
New diabatic potential energy surfaces of the NaH(2) system and dynamics studies for the Na(3p) + H(2) → NaH + H reaction
por: Wang, Shufen, et al.
Publicado: (2018) -
Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H(2) → LiH + H reaction
por: He, Di, et al.
Publicado: (2017)