Accurate global potential energy surface for the ground state of CH(2)(+) by extrapolation to the complete basis set limit

A full three-dimensional global potential energy surface is reported for the ground state of CH(2)(+) by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete ba...

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Detalles Bibliográficos
Autores principales: Guo, Lu, Ma, Hongyu, Zhang, Lulu, Song, Yuzhi, Li, Yongqing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9079815/
https://www.ncbi.nlm.nih.gov/pubmed/35539314
http://dx.doi.org/10.1039/c8ra02228c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9079815/
https://www.ncbi.nlm.nih.gov/pubmed/35539314
http://dx.doi.org/10.1039/c8ra02228c

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