Quasi-classical determination of integral cross-sections and rate constants for the N plus OH → NO plus H reaction

Quasi-classical trajectory (QCT) calculations have been carried out for the N + OH -> NO + H reaction on an ab initio global potential energy surface for the ground electronic state, X(3)A ''. Cross-sections, computed for collision energies between 0.001 and 1 eV, show no energy threshold and decrease with the increasing collision energy. Rate constants have been calculated in the 5-500 K temperature range. The thermal rate constant is in good agreement with previous theoretical results over a wide range of temperatures, and with the experimental data for temperatures above 300 K. Cross-sections and rate constants are found to be dependent on the initial rotation. (C) 2009 Elsevier B.V. All rights reserved.