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...

ver descrição completa

Detalhes bibliográficos
Autor principal: Rio, Carolina (author)
Outros Autores: Wang, Wenli (author), Brandão, J. (author)
Formato: article
Idioma:eng
Publicado em: 2014
Assuntos:
Potential energy surfaces
Reaction dynamics
Hydroperoxyl radical
Vibro-rotational spectra
Texto completo:http://hdl.handle.net/10400.1/5388
País:Portugal
Oai:oai:sapientia.ualg.pt:10400.1/5388
Descrição
Resumo: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.

Registos relacionados