Non-Born-Oppenheimer state-to-state dynamics of the N((2)D) + H(2) → NH(X(3)Sigma(-)) + H reaction: influence of the Renner-Teller coupling.
This publication examines the influence of electronically nonadiabatic Renner-Teller coupling between the two lowest-lying electronic states of NH(2) on state-to-state reaction dynamics. The fully Coriolis coupled quantum mechanical calculations were carried out on the recently developed NH(2) potential energy surfaces of both the X̃(2)A″ and Ã(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 Ã(2)A' potential, but its impact on the differential and integral cross sections of the N((2)D) + H(2) → NH(X(3)Sigma(-)) + H reaction is relatively minor.
Lin
Shi Ying
SY
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Guo
Hua
H
Jiang
Bin
B
Zhou
Shulan
S
Xie
Daiqian
D