Quantum Mechanics Rate Constant for the N+ND Reaction

Abstract

We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces (12A′ and 22A′) [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N+ND→N2+D reaction and N′+ND→N+N′D reaction for collision energies of 5 meV to 1.0 eV are determined, respectively. It is found that the N+ND→N2+D reaction is dominated in the N+ND reaction. In addition, we obtained the rate constants for the N+ND→N2+D reaction which demand further experimental investigations.