Simulating Non-Adiabatic Dynamics of Photoexcited Phenyl Azide: Investigating Electronic and Structural Relaxation en Route to the Formation of Phenyl Nitrene.

Das, Sambit K; Odelius, Michael; Banerjee, Ambar

Das, Sambit K; Odelius, Michael; Banerjee, Ambar.

Afiliação

Das SK; Department of Physics, Stockholm University, AlbaNova University Center, 10691, Stockholm, Sweden.
Odelius M; Department of Physics, Stockholm University, AlbaNova University Center, 10691, Stockholm, Sweden.
Banerjee A; Department of Physics, Stockholm University, AlbaNova University Center, 10691, Stockholm, Sweden.

Chemistry ; 30(7): e202302178, 2024 Feb 01.

Article em En | MEDLINE | ID: mdl-37921117

Palavras-chave

Azides; CASSCF; Density functional calculations; Non-adiabatic molecular dynamics; Photolysis

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Suécia

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