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Nonadiabatic dynamics studies of the H((2)S) + RbH(X(1)Σ(+)) reaction: based on new diabatic potential energy surfaces
The global diabatic potential energy surfaces (PESs) that correspond to the ground (1(2)A′) and first excited states (2(2)A′) of the RbH(2) system PES are constructed based on 17 786 ab initio points. The neural network method is used to fit the PESs and the topographic features of the new diabatic...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9260885/ https://www.ncbi.nlm.nih.gov/pubmed/35865202 http://dx.doi.org/10.1039/d2ra03028d |