Ab initio molecular dynamics study of intersystem crossing dynamics for MH<sub>2</sub> (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces.

Wada, Satoi; Tsutsumi, Takuro; Saita, Kenichiro; Taketsugu, Tetsuya

Ab initio molecular dynamics study of intersystem crossing dynamics for MH₂ (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces.

Wada, Satoi; Tsutsumi, Takuro; Saita, Kenichiro; Taketsugu, Tetsuya.

Afiliação

Wada S; Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan.
Tsutsumi T; Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan.
Saita K; Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan.
Taketsugu T; Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan.

J Comput Chem ; 45(9): 552-562, 2024 Apr 05.

Article em En | MEDLINE | ID: mdl-38009451

Palavras-chave

Tully's fewest switches algorithm; Zhu-Nakamura global switching algorithm; ab initio molecular dynamics; hydride; intersystem crossing; potential energy surface; spin-orbit coupling; surface hopping

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article