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

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 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 Publisher: Ohio State University 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. Description: Author Institution: California Institute of Technology URI: http://hdl.handle.net/1811/16160 Other Identifiers: 1973-V-04