Nonadiabatic Dynamics of (A)over-tilde-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study

作者：Lai Wenzhen; Lin Shi Ying; Xie Daiqian; Guo Hua^*

来源：Journal of Physical Chemistry A, 2010, 114(9): 3121-3126.

DOI：10.1021/jp908688a

The nonadiabatic photodissociation dynamics of the (A) over tilde -Slate ammonia (NH(3)) was Investigated using I four-dimensional wave packet model. The branching ratio between the excited NH(2)((A) over tilde (2)A(1)) and ground NH(2)((X) over bar (2)B(1)) products was obtained its function of energy for photodissociation mediated by several low-lying vibrational states in the ground electronic state of NH(3) The calculated results could not fully account for the experimental observations of strong mode specificity in nonadiabatic dynamics but agree qualitatively with a recent trajectory-based coupled-surface study using the Same potential energy surfaces Several possible sources of inaccuracy,ICY are discussed.

• 出版日期2010-3-11
• 单位南京大学