Global accurate diabatic potential surfaces for the reaction H + Li(2)

The adiabatic potential energies for the lowest three states of a Li(2)H system are calculated with a high level ab initio method (MCSCF/MRCI) with a large basis set (aV5Z). The accurate three dimensional B-spline fitting method is used to map the global adiabatic potential energy surfaces, using th...

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Detalles Bibliográficos
Autores principales: Yin, Ruilin, Gao, Nan, Cao, Jing, Li, Yanchun, Wang, Dequan, Huang, Xuri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057374/
https://www.ncbi.nlm.nih.gov/pubmed/35518445
http://dx.doi.org/10.1039/d0ra05777k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057374/
https://www.ncbi.nlm.nih.gov/pubmed/35518445
http://dx.doi.org/10.1039/d0ra05777k

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