Journal
CHEMICAL PHYSICS
Volume 332, Issue 1, Pages 119-131Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2006.11.032
Keywords
reaction dynamics; quasiclassical trajectory method; wave packets; insertion reactions
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The N(D-2) + H-2(v = 0, j = 0) reaction and its HD and D-2 isotopic variants have been studied by means of quantum mechanical real wave packet and wave packet with split operator and quasiclassical trajectory methodologies on the potential energy surface of Ho et al. [J. Chem. Phys. 119 (2003) 6]. Total initial state-selected and final state-resolved reaction probabilities and product rotational distributions have been calculated for total angular momentum J = 0 in a broad range of collision energies. The real wave packet results are in very good agreement with the corresponding split operator wave packet calculations. A reasonable overall good agreement has been found between the wave packet and quasiclassical trajectory results. Integral cross-sections and thermal rate constants have been calculated from the wave packet reaction probabilities by means of standard J-shifting, refined J-shifting and uniform J-shifting methods in combination with the centrifugal sudden approximation for J > 0. Comparisons with available exact wave packet, quasiclassical trajectory and experimental results are made and discussed. (c) 2006 Elsevier B.V. All rights reserved.
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