Quasiclassical trajectory calculations of the H + O2 and O + OH reactions on spectroscopically accurate modified DMBE IV PESs

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 change...

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Bibliographic Details
Main Author: Rio, Carolina (author)
Other Authors: Wang, Wenli (author), Brandão, J. (author)
Format: article
Language:eng
Published: 2014
Subjects:
Potential energy surfaces
Reaction dynamics
Hydroperoxyl radical
Vibro-rotational spectra
Online Access:http://hdl.handle.net/10400.1/5388
Country:Portugal
Oai:oai:sapientia.ualg.pt:10400.1/5388

Internet

http://hdl.handle.net/10400.1/5388

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