Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene-Reference-Cited by-同舟云学术

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

Published:2014 Issue:47 Volume:16 Page:25883-25895
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yu Le¹²³⁴⁵,Xu Chao¹²³⁴⁵,Lei Yibo⁶⁷⁸,Zhu Chaoyuan¹²³⁴⁵,Wen Zhenyi⁶⁷⁸

Affiliation:

1. Institute of Molecular Science

2. Department of Applied Chemistry

3. and Center for Interdisciplinary Molecular Science

4. National Chiao-Tung University

5. Hsinchu 300, Taiwan

6. Institute of Modern Physics

7. Northwest University

8. Xi'an, P. R. China

Abstract

Analytical nonadiabatic switching probability along a trajectory can be simulated based only on electronic adiabatic potential energy surfaces and its gradients.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP03498H

Reference33 articles.

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2. D. Marx and J.Hutter , Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods , Cambridge University Press , Cambridge , 2009

3. Molecular dynamics with electronic transitions

4. Nonadiabatic Car-Parrinello Molecular Dynamics

5. Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics

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