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

Journal Article · Tue Jul 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4927475· OSTI ID:22493450

Kowalewski, Markus; Mukamel, Shaul ^[1]

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1. Department of Chemistry, University of California, Irvine, California 92697-2025 (United States)

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.

• OSTI ID: 22493450
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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