Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces-Reference-Cited by-同舟云学术

Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces

Published:2022-04-14 Issue:5 Volume:18 Page:3065-3074
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Begušić Tomislav¹^ORCID,Tapavicza Enrico²^ORCID,Vaníček Jiří¹^ORCID

Affiliation:

1. Laboratory of Theoretical Physical Chemistry, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2. Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840-9507, United States

Funder

National Institute of General Medical Sciences

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00030

Reference98 articles.

1. Computational molecular spectroscopy

2. Determination of molecular conformation from large amplitude vibrations in electronic spectra of organic molecules in a supersonic jet