Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH 3 I-Reference-Cited by-同舟云学术

Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH 3 I

Published:2018-11-19 Issue:2 Volume:40 Page:456-463
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Kamiya Muneaki¹,Taketsugu Tetsuya²^ORCID

Affiliation:

1. Faculty of Regional StudiesGifu University Gifu 501‐1132 Japan

2. Department of Chemistry, Faculty of ScienceHokkaido University Sapporo 060‐0810 Japan

Funder

Japan Society for the Promotion of Science

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25727

Reference62 articles.

1. Dynamic Reaction Path Study of SiH4 + H- .fwdarw. SiH5- and the Berry Pseudorotation Mechanism

2. Interfacing Electronic Structure Theory with Dynamics

3. A S N 2 Reaction That Avoids Its Deep Potential Energy Minimum

4. Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model

5. An ab initio direct-trajectory study of the photodissociation of ClOOCl

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