Electronic Structure and Properties of Ground State of Ozone Using Hartree-Fock Theory and Inclusion of Many-Body Effects

M. M. Aryal (Tribhuvan University, Kirtipur, Kathmandu, Nepal), D. D. Paudyal (TU, Nepal), R. H. Scheicher (SUNY Albany, Albany NY), J. Jeong (SUNY Albany), Binod Dhakal, Sekhar Gurung (TU, Nepal), T. P. Das (SUNY Albany)

In view of the importance of ozone in environmental problems, it is necessary to understand its formation and depletion in the stratosphere and troposhere from a microscopic physical-chemical point of view. We have started a first-principle quantum mechanical study of its electronic structure and geometry for both ground and excited states using the Hartree-Fock-Roothaan method combined with many-body effects. This will enable a quantitative understanding of the interaction of ozone with both ultraviolet light and other molecules of both natural and artificial origin like for instance nitrogen and its oxides, excited oxygen atom, halogens and fluorochlorohydrocarbons. In the present talk we will discuss our results for the ground state of ozone making comparisons with (Nigel J. Mason and S. K. Pathak, Contemp. Phys. 38), 289 (1997) experimental data and results of earlier theoretical investigations by other methods.

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