Article ID Journal Published Year Pages File Type
5417027 Journal of Molecular Structure: THEOCHEM 2010 5 Pages PDF
Abstract
Here we present dynamical calculations for the O + OH and H + O2 reactions on modified Double Many-Body Expansion DMBE IV potentials. The modifications were carried out to yield spectroscopy accuracy. Our results show that the dynamical behaviour of the original DMBE IV potential has not been changed.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESs
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