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Title: Quantum wave packet dynamics of the 13A'' N(4S) + NO(X2Π) → N2(X1Σg+)+ O(3P) reaction
Author: Gamallo Belmonte, Pablo
González Pérez, Miguel
Sayós Ortega, Ramón
Petrongolo, Carlo
Keywords: Reaccions químiques
Mecànica ondulatòria
Pertorbació (Dinàmica quàntica)
Chemical reactions
Wave mechanics
Perturbation (Quantum dynamics)
Issue Date: 2003
Publisher: American Institute of Physics
Abstract: We present the quantum dynamics of the title reaction using the Gray-Balint-Kurti wave-packet (WP) method, several NO vibro-rotational levels, product coordinates, and an asymptotic analysis. We calculate accurate reaction probabilities at J=0, estimate those at J>0 via a capture model, and discuss the reaction mechanism analyzing the WP time evolution. We also obtain cross sections and rate constants. The potential is barrier-less and thus both probabilities and cross sections do not have a collision-energy (Ecol) threshold. The probabilities present many sharp resonances, due to the Ecol redistribution on the NNO-internal and N2-product degrees of freedom. The reaction is stereo-specific and occurs via a bent abstraction mechanism. The cross sections decrease with Ecol, in agreement with the expected behavior for threshold-less reactions. The present values of rate constant support previous and less accurate calculations, and are in excellent agreement with laboratory experimental data. This confirms the accuracy of the present 1 3A' PES.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2003, vol. 119, num. 14, p. 7156-7162
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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