Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band.
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band.
复制标题
DOI：
10.1021/jz500227d
复制
发表时间：
2014-03
期刊：
影响因子：
--
通讯作者：
Changjian Xie;Jianyi Ma;Xiaolei Zhu;Dong H. Zhang;D. Yarkony;D. Xie;Hua Guo
中科院分区：
文献类型：
--
作者：
Changjian Xie;Jianyi Ma;Xiaolei Zhu;Dong H. Zhang;D. Yarkony;D. Xie;Hua Guo
在新发展的耦合非绝热势能面上研究了NH3（A1 A2 ″）光解的全维态-态量子动力学.首次用量子力学方法测定了非热力学生成的NH_2（X_2B_1）产物的振转分布。与实验观察一致，从NH3（A1 A2 ″）的00和21态产生的NH 2（X2 B1）被发现由其具有N = Ka倾向的基态振动态主导，从而揭示了圆锥相交促进的量子态分辨的非绝热动力学，并为阐明振动介导的光解奠定了基础。
Full-dimensional state-to-state quantum dynamics of the photodissociation of NH3(A1A2″) is investigated on newly developed coupled diabatic potential energy surfaces. For the first time, the rovibrational distributions of the nonadiabatically produced NH2(X2B1) product have been determined quantum mechanically. In agreement with experimental observations, NH2(X2B1) produced from the 00 and 21 states of NH3(A1A2″) 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.