A spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potential

Rio, Carolina

http://hdl.handle.net/10400.1/6708

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Rio, Carolina

Abstract(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.

Description

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.