Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3&#928;u) â CN(X 2&#931;+) + C(3Pg) Reaction.

Zuo, Junxiang; Zhang, Dayou; Truhlar, Donald G; Guo, Hua

Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(⁴S_u) + C₂(a ³Π_u) â CN(X ²Σ⁺) + C(³P_g) Reaction.

Zuo, Junxiang; Zhang, Dayou; Truhlar, Donald G; Guo, Hua.

Afiliación

Zuo J; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.
Zhang D; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Guo H; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.

J Chem Theory Comput ; 18(12): 7121-7131, 2022 Dec 13.

Article en En | MEDLINE | ID: mdl-36383357

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article País de afiliación: Estados Unidos