Accurate rate constant and quantum effects for N(2D)+H2 reaction

We report accurate close coupling quantum wave packet calculations of the rate constant for the reaction N(D-2) + H-2 -> NH + H using a recently reported single-sheeted double many-body expansion potential energy surface for NH2(l(2) A) that has been calibrated from high level ab initio MRCI energies. Results from quasi-classical trajectories run on the same potential energy surface are also given, and used to rationalize the quantum ones. The calculated rotationally averaged rate constant is found to be in good agreement with experimental data. A comparison with other theoretical results is also presented. (c) 2006 Elsevier B.V. All rights reserved.