Another important coordinate in the photoisomerization of cis-stilbene Academic Article

abstract

• Detailed simulations are reported for the coupled dynamics of electrons and nuclei in the isomerization reaction of cis-stilbene stimulated by laser excitation. The results demonstrate that, in addition to the traditional vinyl and vinyl-phenyl torsions, the HCCH torsional coordinate of the vinyl group also makes a significant contribution to the HOMO and LUMO couplings that yield nonradiative electronic transitions to the ground state. Moreover, variations in the CCH angles of the vinyl group in the vicinity of the HOMO-LUMO couplings indicate that pyramidalization of the vinyl-group carbon atoms is strongly involved in these molecular orbital couplings. 2003 Published by Elsevier B.V.

authors

• Allen, Roland

published proceedings

• CHEMICAL PHYSICS LETTERS

author list (cited authors)

• Dou, Y. S., & Allen, R. E.

citation count

• 34

complete list of authors

• Dou, YS||Allen, RE

publication date

• September 2003

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1016/S0009-2614(03)01316-2

start page

• 323

end page

• 329

volume

• 378

issue

• 3-4

URL

• http://dx.doi.org/10.1016/s0009-2614(03)01316-2