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Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function.

Authors
Type
Published Article
Journal
The Journal of Chemical Physics
1089-7690
Publisher
American Institute of Physics
Publication Date
Volume
143
Issue
4
Pages
44117–44117
Identifiers
DOI: 10.1063/1.4927475
PMID: 26233117
Source
Medline
License
Unknown

Abstract

Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C-H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

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