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Title: Quantum real wave-packet dynamics of the N(4S) + NO (X2Π) → N2(X1Σg+) + O(3P) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections and product distributions
Author: Gamallo Belmonte, Pablo
Sayós Ortega, Ramón
González Pérez, Miguel
Petrongolo, Carlo
Defazio, Paolo
Keywords: Mecànica ondulatòria
Nivells d'energia (Mecànica quàntica)
Reaccions químiques
Wave mechanics
Energy levels (Quantum mechanics)
Chemical reactions
Issue Date: 2006
Publisher: American Institute of Physics
Abstract: The reaction N + NO → N2 + O was studied by means of the time-dependent real wave-packet (WP) method and the J-shifting approximation. We consider the ground 1 3A' and first excited 13A' triplet states, which correlate with both reactants and products, using analytical PESs recently developed in our group. This work extends our previous quantum dynamics study, and probabilities, cross sections, and rate constants were calculated and interpreted on the basis of the different shapes of the PESs (barrier-less 1 3A' and with barrier 1 3A' surfaces, respectively). The WP rate constant (k1) shows a weak dependence on T (200-2500 K), as the dominant contribution to reactivity is provided by the barrier-less ground PES. There is a good agreement of WP k1 with the measurements and variational transition state theory (VTST) data, and also between the WP and VTST k1(1 3A') results. Nevertheless, there is a large discrepancy between the WP and VTST k1(1 3A') results. Product state distributions were also calculated for the much more reactive 1 3A' PES. There is an excellent agreement with the experimental average fraction of vibrational energy in N2 (25±3 %), the only measured dynamics property of this reaction.
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It is part of: Journal of Chemical Physics, 2006, vol. 124, num. 17, p. 174303
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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