Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO.

Erfort, Sebastian; Tschöpe, Martin; Rauhut, Guntram; Zeng, Xiaoqing; Tew, David P.

Afiliação

Erfort S; Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Tschöpe M; Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Rauhut G; Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Zeng X; Department of Chemistry, Fudan University, Shanghai 200433, China.
Tew DP; Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.

J Chem Phys ; 152(17): 174306, 2020 May 07.

Article em En | MEDLINE | ID: mdl-32384829

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article