Excited electronic states of the cyclic isomers of O2 and SO2.
The low-lying electronic states of O3 and SO2 in their bent and cyclic isomers up to about 10 eV are calculated using the multireference configuration interaction (MRCI) method with a standard Gaussian correlation consistent polarized triple-zeta (cc-pVTZ) basis set. The vertical excitation energies, electron configurations, and oscillator strengths of these states are reported. The molecular orbital structures and excited states of the cyclic isomers are discussed in relation to the bent ones. Coherent anti-Stokes Raman spectroscopy (CARS) schemes for detecting the synthesis of the cyclic isomers are suggested.
Elliott
Ruth
R
Department of Chemistry and Center for Advanced Photonics Research, Temple University, Philadelphia, Pennsylvania 19122, USA.
Compton
Ryan
R
Levis
Robert
R
Matsika
Spiridoula
S