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physics.chem-ph2008★ 33 cited
Dynamic treatment of vibrational energy relaxation in a heterogeneous and fluctuating environment
Hiroshi Fujisaki, Gerhard Stock
A computational approach to describe the energy relaxation of a high-frequency vibrational mode in a fluctuating heterogeneous environment is outlined. Extending previous work [H.…
physics.chem-ph2008★ 26 cited
Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces
Hiroshi Fujisaki, Kiyoshi Yagi, Kimihiko Hirao +2
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrati…