2026-04-13T02:41:41Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1715352025-12-04T21:01:32Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Gamallo Belmonte, Pablo
author
Zanchet, Alexandre
author
Aoiz, F. Javier
author
Petrongolo, Carlo
2020-10-26T14:59:38Z2021-08-14T05:10:18Z2020-08-142020-10-26T14:59:38Z
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.
(c) Gamallo Belmonte, Pablo et al., 2020 info:eu-repo/semantics/openAccess
Teoria quàntica
Equacions de Hamilton-Jacobi
Quantum theory
Hamilton-Jacobi equations
Non-adiabatic quantum dynamics of the electronic quenching OH(A(2)sigma(+)) + Kr
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion