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

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.
Authors:
;  [1]
  1. Department of Chemistry, University of California, Irvine, California 92697-2025 (United States)
Publication Date:
OSTI Identifier:
22493450
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACROLEIN; COMPUTERIZED SIMULATION; COUPLING; EXCITED STATES; HAMILTONIANS; HYDROCARBONS; RAMAN SPECTROSCOPY; SURFACES; TIME DEPENDENCE; VIBRATIONAL STATES; WAVE FUNCTIONS; WAVE PROPAGATION