Unsymmetrical 1B2 (ππ1) state of ozone |
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Authors: | A Devaquet J Ryan |
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Institution: | 1. Laboratoire de Chimie Théorique, Université de Paris-Sud, Centre d''Orsay, 91405 Orsay, France;2. Department of Chemistry, University of Western Ontario, London, Ontario, Canada |
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Abstract: | Using ab initio SCF CI calculations it is shown that the ππ1 singlet state of ozone has an unsymmetrical equilibrium geometry with one long and one short OO bond. A similar behavior has been experimentally demonstrated on the parent SO2 molecule. The double-minimum potential energy surface of this state results from an avoided crossing involving (1) the singlet ππ1 state itself which is stabilized by an unsymmetrical stretching of the two bonds and (2) a lower lying (nπ1)2 doubly excited state which is destabilized by the same distortion. |
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