Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 48, Pages 20510-20517Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp104946m
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Funding
- National Science Foundation [0628092, CHE-0750415]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0628092] Funding Source: National Science Foundation
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We propose a semiclassical model describing vibrational relaxation and intramolecular vibrational energy redistribution (IVR) in polyatomic molecules. Transition rates between different harmonic states are found using the generalized self-consistent Marcus-Levich-Jortner approach, treating low-frequency modes as reaction coordinates. We applied our method to the 1,4-acetylbenzonitrile molecule (AcPhCN) in order to study internal vibrational dynamics. Our analysis of internal vibrational dynamics following photoexcitations of CN and CO stretch modes is consistent with recent experimental data.
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