Non-Born-Oppenheimer State-to-State Dynamics of the N(D-2) + H-2 -> NH((X)over-tilde(3)Sigma(-)) + H Reaction: Influence of the Renner-Teller Coupling

作者：Lin Shi Ying; Guo Hua^*; Jiang Bin; Zhou Shulan; Xie Daiqian

来源：Journal of Physical Chemistry A, 2010, 114(36): 9655-9661.

DOI：10.1021/jp100976g

This publication examines the influence of electronically nonadiabatic Renner-Teller coupling between the two lowest-lying electronic states of NH2 on state-to-state reaction dynamics. The fully Coriolis coupled quantum mechanical calculations were carried out on the recently developed NH2 potential energy surfaces of both the (X) over tilde (2)A '' and (A) over tilde (2)A' states. It is shown that the Renner-Teller coupling has a dramatic effect on the low-lying ro-vibrational states on the excited (A) over tilde (2)A' potential, but its impact on the differential and integral cross sections of the N(D-2) + H-2 --> NH((X) over tilde (3)Sigma(-)) + H reaction is relatively minor.

• 出版日期2010-9-16
• 单位南京大学