Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3650481
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Funding
- U.S. Department of Energy Basic Energy Sciences [DE-FG02-05ER15634]
- U.S. Department of Energy (DOE) [DE-FG02-05ER15634] Funding Source: U.S. Department of Energy (DOE)
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Time propagation of zero-order states of an effective spectroscopic Hamiltonian is tested against femtosecond time dependent dynamics of adiabatic wavepackets evolving on a model potential energy surface for two coupled modes of the radical HO(2) with multiple potential wells and above barrier motion. A generalized Hamiltonian which breaks the usual conserved polyad action by including extra resonance couplings (V(2:1) and V(3:1)) successfully describes the time evolution after the further addition of two ultrafast couplings. These new couplings are a nonresonant coupling a(1)a(2) + a(1)(dagger)a(2)(dagger) and a resonant coupling V(1:1) that functions as an ultrafast term because the system is far from 1: 1 frequency resonance. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3650481]
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