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Title: Non-adiabatic quantum dynamics of the electronic quenching OH(A(2)sigma(+)) + Kr
Author: Gamallo Belmonte, Pablo
Zanchet, Alexandre
Aoiz, F. Javier
Petrongolo, Carlo
Keywords: Teoria quàntica
Equacions de Hamilton-Jacobi
Quantum theory
Hamilton-Jacobi equations
Issue Date: 14-Aug-2020
Publisher: Royal Society of Chemistry
Abstract: We present the dynamics of the electronic quenching OH(A2S+) + Kr(1S)-OH(X2P) + Kr(1S), withOH(A2S+) in the ground ro-vibrational state. This study relies on a new non-adiabatic quantum theorythat uses three diabatic electronic statesS+,P0, andP00, coupled by one conical-intersection and nineRenner-Teller matrix elements, all of which are explicitly considered in the equation of the motion. Thetime-dependent mechanism and initial-state-resolved quenching probabilities, integral cross sections,thermal rate constants, and thermally-averaged cross sections are calculatedviathe real wavepacketmethod. The results point out a competition among three non-adiabatic pathways:S+2P0,S+2P00,andP02P00. In particular, the conical-intersection effectsS+-P0are more important than theRenner-Teller couplingsS+-P0,S+-P00, andP0-P00. Therefore,P0is the preferred product channel.The quenching occursviaan indirect insertion mechanism, opening many collision complexes, and theprobabilities thus present many oscillations. Some resonances are still observable in the cross sections,which are in good agreement with previous experimental and quasi-classical findings. We also discussthe validity of more approximate quantum methods.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2020, vol. 22, num. 30, p. 17091-17105
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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