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RESEARCH PRODUCT
Quantum dynamics of 16O + 36O2 and 18O + 32O2 exchange reactions
Susanta MahapatraT. Rajagopala RaoGrégoire GuillonPascal Honvaultsubject
ChemistryQuantum dynamicsGeneral Physics and AstronomyThermodynamicsPotential energyChemical kineticssymbols.namesakeReaction rate constantPotential energy surfaceBoltzmann constantsymbolsPhysical chemistryPhysical and Theoretical ChemistryNegative temperatureQuantumdescription
We present quantum dynamical investigations of (16)O + (36)O2 and (18)O + (32)O2 exchange reactions using a time-independent quantum mechanical method and an accurate global potential energy surface of ozone [Dawes et al., J. Chem. Phys. 135, 081102 (2011)]. Initial state-selected integral cross sections, rate constants, and Boltzmann averaged thermal rate constants are obtained and compared with earlier experimental and theoretical results. The computed thermal rate constants for the oxygen exchange reactions exhibit a negative temperature dependence, as found experimentally. They are in better agreement with the experiments than the previous studies on the same reactions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-05-10 | The Journal of Chemical Physics |