CORRELATED AB INITIO STUDY OF THE GROUND ELECTRONIC STATE OF THE H$_2${--}O$_2^{-}$ COMPLEX

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2009

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Ohio State University

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The H$_2${--}O$_2^{-} (X $^2$\Pi$_g$) complex has been examined using the coupled-cluster theory at the CCSD(T)/aug-cc-pVDZ and CCSD(T)/aug-cc-pVTZ levels. Electronic structure calculations show that the global minimum energy structure corresponds to a planar bent geometry with a well depth of 1550 cm$^{-1}$. For this geometry, the distance between centers of masses of moieties of the complex is 2.57{\AA}, angstroms and the angles between the internuclear axes of the superoxide radical and the hydrogen molecule with respect to the axis that connects their centers of masses are $104^{irc}$ and $165^{irc}$ , respectively. These results indicate that the hydrogen molecule and the superoxide radical are held together by a strong hydrogen bond within the complex. Results of the current work will be discussed and compared to results of our recent ab initio study of the H$_2${--}O$_2$ (X $^3$\Sigma$_g^{-}$) complex.

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Wafaa M. Fawzy, in preparation for publication
Author Institution: Department of Chemistry, Murray State University, Murray, KY 42071

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