Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics-Reference-Cited by-同舟云学术

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

Published:2022-07-15 Issue:8 Volume:18 Page:4627-4638
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Han Shanyu¹,Schröder Markus²,Gatti Fabien³,Meyer Hans-Dieter²^ORCID,Lauvergnat David⁴,Yarkony David R.⁵^ORCID,Guo Hua¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States

2. Theoretische Chemie, Physikalisch Chemisches Institut, Ruprecht-Karls Universität Heidelberg, D-69120 Heidelberg, Germany

3. ISMO, Institut des Sciences Moléculaires d’Orsay─UMR 8214 CNRS/Université Paris-Saclay, F-91405 Orsay, France

4. Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France

5. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States

Funder

Centre National de la Recherche Scientifique

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00370

Reference100 articles.

1. NON-BORN-OPPENHEIMER CHEMISTRY: POTENTIAL SURFACES, COUPLINGS, AND DYNAMICS

2. Beyond Born-Oppenheimer

3. Nonadiabatic Quantum Chemistry—Past, Present, and Future

4. Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

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