Quantum wave packet dynamics of N(D2)+H2 reaction

Abstract

The quantum wave packet dynamics of the title reaction within the coupled state approximation is examined here and initial state-selected reaction probabilities, integral reaction cross sections, and thermal rate constants are reported. The ab initio potential energy surface of the electronic ground state (1(2)A(")) of the system recently reported by Ho et al. [J. Chem. Phys., 119, 3063 (2003)] is employed in this investigation. All partial wave contributions up to the total angular momentum J=55 were necessary to obtain converged integral reaction cross sections up to a collision energy of 1.0 eV. Thermal rate constants are calculated from the reaction cross sections and compared with the available theoretical and experimental results. Typical resonances formed during the course of the reaction and elucidating the insertion type mechanism for the product formation are calculated. Vibrational energy levels supported by the deep well (approximately 5.5 eV) of the 1(2)A(") potential energy surface of NH(2) are also calculated for the total angular momentum J=0. A statistical analysis of the spacing between the adjacent levels of this energy spectrum is performed and the extent of irregularity in the spectral sequence is assessed.