Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics.

Han, Shanyu; Schröder, Markus; Gatti, Fabien; Meyer, Hans-Dieter; Lauvergnat, David; Yarkony, David R; Guo, Hua

Han, Shanyu; Schröder, Markus; Gatti, Fabien; Meyer, Hans-Dieter; Lauvergnat, David; Yarkony, David R; Guo, Hua.

Afiliación

Han S; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States.
Schröder M; Theoretische Chemie, Physikalisch Chemisches Institut, Ruprecht-Karls Universität Heidelberg, D-69120 Heidelberg, Germany.
Gatti F; ISMO, Institut des Sciences Moléculaires d'OrsayâUMR 8214 CNRS/Université Paris-Saclay, F-91405 Orsay, France.
Meyer HD; Theoretische Chemie, Physikalisch Chemisches Institut, Ruprecht-Karls Universität Heidelberg, D-69120 Heidelberg, Germany.
Lauvergnat D; Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France.
Yarkony DR; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, 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(8): 4627-4638, 2022 Aug 09.

Article en En | MEDLINE | ID: mdl-35839299

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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