The importance of O3 excited potential energy surfaces in O2–O high-temperature kinetics

The mechanism of vibrational relaxation and dissociation in the O2–O system at elevated temperatures is investigated by means of molecular dynamics. The most recent O3 potential energy surfaces (PESs), obtained from the first principles quantum mechanical calculations [Varga et al., J. Chem. Phys. 1...

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Veröffentlicht in:	The Journal of chemical physics 2020-01, Vol.152 (4), p.044305-044305
1. Verfasser:	Andrienko, Daniil A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Energy of dissociation Energy transfer First principles High temperature Molecular dynamics Physics Potential energy Quantum mechanics Reaction kinetics
Online-Zugang:	Volltext
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