期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 51, 页码 13267-13270出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp808410p
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资金
- Department of Energy [DE-FG02-97ER14782, DE-FG02-05ER 15685]
- National Science Foundation
- CRF [CHE-0625419, 0624602, 0625237]
- AFOSR [FA9550-04-1-0080, FA9550-07-1-0395]
- DoD-High Performance Computing
- Research Center for Computational Science, Obozaki, Japan
- Cherry L. Emerson Center for Scientific Computation, Atlanta, GA
The photodissociation dynamics of H2CO is known to involve electronic states S-1, T-1 and S-0. Recent quasiclassical trajectory (QCT) calculations, in conjunction with experiment, have identified a roaming H-atom pathway to the molecular products, H-2+CO [Townsend; et al. Science 2004, 306, 1158.]. These calculations were initiated at the global minimum (GM) of S-0, which is where the initial wave function is located. The roaming mechanism is not seen if trajectories are initiated from the molecular transition state saddle point (SP). In this Letter we identify the minimum energy-crossing configurations and energy of the T-1/S-0 potentials as a step toward studying the multisurface nature of the photodissociation. QCT calculations Lire initiated at these configurations on a revised potential energy surface and the results are compared to those initiated, as previously, from the S-0 GM as well as the So SP. The product state distributions of H-2 + CO from trajectories initiated at the T-1/S-0 crossing are in excellent agreement with those initiated at the S-0 GM.
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