Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase-Reference-Cited by-同舟云学术

Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

Published:2017-03 Issue: Volume:485-486 Page:45-59
ISSN:0301-0104
Container-title:Chemical Physics
language:en
Short-container-title:Chemical Physics

Author:

Ohta Ayumi,Kobayashi Osamu,Danielache Sebastian O.,Nanbu Shinkoh

Funder

JSPS

Ministry of Education, Culture, Sports, Science, and Technology

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference81 articles.

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3. Potential-energy surfaces for ultrafast photochemistry static and dynamic aspects;Garavelli;Faraday Discuss.,1998

4. Force fields for “ultrafast” photochemistry: the S2 (1Bu) → S1 (2Ag) → S0 (1Ag) reaction path for all-trans-Hexa-1,3,5-triene;Garavelli;J. Am. Chem. Soc.,1997

5. Relaxation paths from a conical intersection: the mechanism of product formation in the cyclohexadiene/hexatriene photochemical interconversion;Garavelli;J. Phys. Chem. A,1997

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