Surface-hopping trajectories for OH(A(2)Σ(+)) + Kr: extension to the 1A″ state.
作者： T Perkins , D Herráez-Aguilar , G McCrudden , J Kłos , FJ Aoiz
DOI: 10.1063/1.4916972
关键词:
摘要: We present a new trajectory surface hopping study of the rotational energy transfer and collisional quenching electronically excited OH(A) radicals by Kr. The calculations include both electronic coupling between 2(2)A' ground 1(2)A' states, as well Renner-Teller Coriolis roto-electronic couplings 1(2)A″, 1(2)A″ respectively. are shown to lead noticeable improvement in agreement theory experiment this system, particularly with respect OH(X) Λ-doublet quantum state populations, compared simpler two-state treatment, which only included states. Discrepancies predictions do however remain, could arise either due errors potential surfaces employed, or limitations classical treatment non-adiabatic effects.
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