American Chemical Society
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Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A‑Band

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journal contribution
posted on 2015-12-17, 01:22 authored by Changjian Xie, Jianyi Ma, Xiaolei Zhu, Dong Hui Zhang, David R. Yarkony, Daiqian Xie, Hua Guo
Full-dimensional state-to-state quantum dynamics of the photodissociation of NH3(1A2) is investigated on newly developed coupled diabatic potential energy surfaces. For the first time, the rovibrational distributions of the nonadiabatically produced NH2(2B1) product have been determined quantum mechanically. In agreement with experimental observations, NH2(2B1) produced from the 00 and 21 states of NH3(1A2) was found to be dominated by its ground vibrational state with an N = Ka propensity, shedding light on the quantum-state-resolved nonadiabatic dynamics facilitated by conical intersections and setting the stage for the elucidation of vibrationally mediated photodissociation.