Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4927475
Keywords
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Funding
- Chemical Sciences, Geosciences, and Biosciences division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy
- National Science Foundation [CHE-1361516]
- Alexander-von-Humboldt foundation
- NSF [CHE-0840513]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1361516] Funding Source: National Science Foundation
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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. (C) 2015 AIP Publishing LLC.
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