The Coriolis effect in the N + ND → N 2 + D reaction

Abstract

In this paper, we employ the time-dependent quantum wave packet method to explore the Coriolis couplings effects and ro-vibrational excitation of reagent on the two coupled potential energy surfaces (PESs) (1 2A′ and 2 2A′) [V.C. Mota, P. Caridade, A.J.C. Varandas, J. Theor. Comput. Chem. 8 (2009) 849] for the title reaction. It is found that the effect of Coriolis coupling for the title reaction is considerable and its neglect remarkably underestimates the integral cross sections. Moreover, it turns out that vibrational and rotational excitation generally increases the reaction probabilities on both, the 1 2A′ and 2 2A′ states, and the effect of vibrational excitation for 1 2A′ PES is more pronounced.