# EXCITED STATES OF THE OZONE MOLECULE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9185

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 Title: EXCITED STATES OF THE OZONE MOLECULE Creators: Hay, P. Jeffrey; Dunning, T. H., Jr.; Goddard, W. A., III Issue Date: 1972 Publisher: Ohio State University Abstract: The ground state of the $O_{3}$ molecule and its low-lying excited states have been investigated by multi-configuration SCF techniques (Generalized Valence Bond Method) and configuration interaction calculations. Results are presented for several geometries using both minimal and double zeta bases of contracted gaussians. Eight excited states with vertical excitation energies less than 6.7 eV were found. The allowed $(^{1}B_{2} \leftarrow ^{1}A_{1})$ and $(^{1}B_{1} \leftarrow ^{1}A_{1})$ transitions are identified with the Hartley (4.1 -- 5.6 eV) and Chappuis (2.0 -- 2.3 eV) bands, respectively, in the spectrum. Experimental evidence for the other states is discussed, including a low-lying $^{3}B_{2}$ state (1.1 eV). The double-excitation $\sigma^{2} \rightarrow {\Pi^{*}}^{2} 2 {^{1}A_{1}}$ state is found to have the geometry of an equilateral triangle with a computed energy 1.5 eV above the $1 {^{1}A_{1}}$ ground state. Aspects of the potential energy surfaces for $O_{3} \rightarrow O_{2} + O$ processes are compared with experimental photolysis studies of ozone. Description: Author Institution: Battelle Memorial Institute; Department of Chemistry, California Institute of Technology URI: http://hdl.handle.net/1811/9185 Other Identifiers: 1972-Y-1