Correlated AB Initio Study of the Ground Electronic State of the H_2{-}O_2^{-} Complex

Details Correlated AB Initio Study of the Ground Electronic State of the H_2{-}O_2^{-} Complex Correlated AB Initio Study of the Ground Electronic State of the H_2{-}O_2^{-} Complex

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confete08f&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Radicals And Ions

Scientific paper

The H_2{-}O_2^{-} (X ^2Π_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{Å}, 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^° and 165^° , 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 ^3Σ_g^{-}) complex.
Wafaa M. Fawzy, in preparation for publication

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