Modeling photodetachment from HO2− using the pd case of the generalized mixed character molecular orbital model
Blackstone, Christopher C
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https://hdl.handle.net/2142/91415
Description
Title
Modeling photodetachment from HO2− using the pd case of the generalized mixed character molecular orbital model
Author(s)
Blackstone, Christopher C
Contributor(s)
Sanov, Andrei
Issue Date
2016-06-21
Keyword(s)
Spectroscopy in Atmospheric Chemistry
Abstract
Using the generalized model for photodetachment of electrons from mixed-character molecular orbitals, we gain insight into the nature of the HOMO of HO$_{2}$$^{-}$ by treating it as a coherent superpostion of one p- and one d-type atomic orbital. Fitting the pd model function to the ab initio calculated HOMO of HO$_{2}$$^{-}$ yields a fractional d-character, $\gamma$$_{p}$, of 0.979. The modeled curve of the anisotropy parameter, $\beta$, as a function of electron kinetic energy for a pd-type mixed character orbital is matched to the experimental data.
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