Unlocking the double bond in protonated Schiff bases by coherent superposition of S1 and S2
File(s)acs.jpclett.1c01379.pdf (851.5 KB)
Published version
Author(s)
Onivucci, Massimo
Tran, Thierry
Worth, Graham
Robb, Michael
Type
Journal Article
Abstract
The primary event occurring during the E-to-Z photoisomerization reaction of retinal protonated Schiff base (rPSB) is single-to-double bond inversion. In this work we examine the nuclear dynamics that occurs when the initial excited state is a superposition of the S1 and S2 electronic excited states that might be created in a laser experiment. The nuclear dynamics is dominated by double bond inversion that is parallel to the derivative coupling vector of S1 and S2. Thus, the molecule behaves as if it were at a conical intersection even if the states are nondegenerate.
Date Acceptance
2021-06-07
Citation
Journal of Physical Chemistry Letters, 12, pp.5639-5643
ISSN
1948-7185
Publisher
American Chemical Society
Start Page
5639
End Page
5643
Journal / Book Title
Journal of Physical Chemistry Letters
Volume
12
Copyright Statement
© 2021 The Authors. Published by American Chemical Society
Sponsor
Gaussian Office Park
Engineering & Physical Science Research Council (EPSRC)
Grant Number
26/05/04 GAUSSIAN INC
EP/T006943/1
Subjects
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published online
Date Publish Online
2021-06-10