AB INITIO STUDIES ON THE GROUND AND EXCITED STATES OF OZONIDE ION

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1976

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Ohio State University

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Abstract

Ab initio SCF and MCSCF/CI calculations were performed on the ground and low-lying excited states of the ozonide ion, using a contracted Gaussian type orbital basis set of polarized double-zeta quality augmented by diffuse functions. The vertical excitation energies and electron affinity are compared to previous experimental and theoretical results, where available.

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The author is on leave from Eotvos L. University, Budapest, Hungary.
Author Institution: Chemistry Division, Argonne National Laboratory

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