Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/171535
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: https://doi.org/10.1039/d0cp02512g |
It is part of: | Physical Chemistry Chemical Physics, 2020, vol. 22, num. 30, p. 17091-17105 |
URI: | http://hdl.handle.net/2445/171535 |
Related resource: | https://doi.org/10.1039/d0cp02512g |
ISSN: | 1463-9076 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
704002.pdf | 4.65 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.