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A spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potential
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Autores
Orientador(es)
Resumo(s)
As a result of these studies there are
a variety of potentials available for performing dynamical studies on HO2, both in order
to determine its rovibrational states and for modelling chemical reactions.
Descrição
We propose another approach to put right the DMBE IV potential. An additional
gaussian term centered in the well depth can be ¯tted to the spectroscopic data using the
Hellmann-Feynman theorem. The corrected DMBE IV potential accurately reproduces
the rovibrational spectra keeping the remaining features constant.
Palavras-chave
Potential energy surfaces Spectroscopic