Non-adiabatic quantum dynamics of the electronic quenching OH(A2 Σ+ ) + Kr

Physical Chemistry Chemical Physics : PCCP
Pablo GamalloCarlo Petrongolo

Abstract

We present the dynamics of the electronic quenching OH(A2Σ+) + Kr(1S) → OH(X2Π) + Kr(1S), with OH(A2Σ+) in the ground ro-vibrational state. This study relies on a new non-adiabatic quantum theory that uses three diabatic electronic states Σ+, Π', and Π'', coupled by one conical-intersection and nine Renner-Teller matrix elements, all of which are explicitly considered in the equation of the motion. The time-dependent mechanism and initial-state-resolved quenching probabilities, integral cross sections, thermal rate constants, and thermally-averaged cross sections are calculated via the real wavepacket method. The results point out a competition among three non-adiabatic pathways: Σ+ ↔ Π', Σ+ ↔ Π'', and Π' ↔ Π''. In particular, the conical-intersection effects Σ+-Π' are more important than the Renner-Teller couplings Σ+-Π', Σ+-Π'', and Π'-Π''. Therefore, Π' is the preferred product channel. The quenching occurs via an indirect insertion mechanism, opening many collision complexes, and the probabilities 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 discuss the validity of more approximate quan...Continue Reading

References

Mar 26, 2008·Chemical Society Reviews·Matthew L CostenKenneth G McKendrick
Feb 5, 2009·The Journal of Chemical Physics·M BrouardJ Kłos
Sep 18, 2009·The Journal of Physical Chemistry. a·M L CostenJ Kłos
Aug 24, 2013·The Journal of Physical Chemistry. a·Julia H LehmanScott A Seamons
Sep 14, 2013·The Journal of Chemical Physics·Pablo GamalloCarlo Petrongolo
Feb 12, 2014·The Journal of Chemical Physics·H ChadwickF J Aoiz
Apr 3, 2014·Annual Review of Physical Chemistry·Julia H Lehman, Marsha I Lester
Apr 17, 2015·The Journal of Chemical Physics·T PerkinsM Brouard
Jan 26, 2017·Physical Chemistry Chemical Physics : PCCP·Pablo GamalloCarlo Petrongolo
Nov 18, 2018·The Journal of Chemical Physics·J KłosF J Aoiz

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Citations

Jul 29, 2021·The Journal of Physical Chemistry. a·Pablo GamalloCarlo Petrongolo

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