Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations.
作者： Benjamin C. Shepler , Evgeny Epifanovsky , Peng Zhang , Joel M. Bowman , Anna I. Krylov
DOI: 10.1021/JP808410P
关键词:
摘要: The photodissociation dynamics of H2CO is known to involve electronic states S1, T1 and S0. Recent quasiclassical trajectory (QCT) calculations, in conjunction with experiment, have identified a “roaming” H-atom pathway the molecular products, H2+CO [Townsend; et al. Science 2004, 306, 1158.]. These calculations were initiated at global minimum (GM) S0, which where initial wave function located. mechanism not seen if trajectories are from transition state saddle point (SP). In this Letter we identify energy-crossing configurations energy T1/S0 potentials as step toward studying multisurface nature photodissociation. QCT these on revised potential surface results compared those initiated, previously, S0 GM well SP. product distributions H2 + CO crossing excel...
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