Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces-Reference-Cited by-同舟云学术

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Published:2021 Issue:9 Volume:23 Page:5236-5243
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hu Ying¹²³⁴⁵,Xu Chao¹²³⁴⁵^ORCID,Ye Linfeng¹²³⁴⁵,Gu Feng Long¹²³⁴⁵^ORCID,Zhu Chaoyuan¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory of Theoretical Chemistry of Environment

2. Ministry of Education

3. School of Chemistry & Environment of South China Normal University

4. Guangzhou 51006

5. P. R. China

Abstract

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S₁(ππ*) excitation.

Funder

National Natural Science Foundation of China

Ministry of Science and Technology, Taiwan

Ministry of Education

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06104B

Reference51 articles.

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