OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING STATES OF PEROXYL RADICALS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/16160

Show full item record

Files Size Format View
1973-V-04.jpg 160.7Kb JPEG image Thumbnail of GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING STATES OF PEROXYL RADICALS

Title: GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING STATES OF PEROXYL RADICALS
Creators: Dunning, T. H., Jr.; Goddard, W. A., III
Issue Date: 1973
Abstract: Generalized valence bond (GVB) and GVB configuration interaction calculations are being carried out on the low-lying states of selected peroxyl radicals. In the peroxyl radical, $HO_{2}$, an excited $^{2}{A^{\prime}}$ state is found to lie close to the ground, $^{2}A^{\prime\prime}$, state; with a ``double zeta” basis set, the calculated excitation energy is 0.64 eV. Transitions to this state are locally forbidden and, thus, should be of low intensity. The next excited state, $2^{2}A^{\prime\prime}$, is of the charge transfer type; in the Hartree-Fock approximation the calculated excitation energy is 5.8 eV. Calculations are also being carried out on th corresponding states of the methyl peroxyl radical, $CH_{3}O_{2}$. Calculations with a more flexible basis set are currently under way.
URI: http://hdl.handle.net/1811/16160
Other Identifiers: 1973-V-04
Bookmark and Share