THE EXCITED STATES OF $O_{3}$ REVISITED
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Date
1976
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Publisher
Ohio State University
Abstract
The geometries of the lowest 9 electronic states of $O_{3}$ have been determined from ab initio configuration interaction $(CI)$ calculations of their potential energy surfaces in $C_{2v}$ symmetry. The predicted geometry of the ground $^{l}A_{1}$ state $(R = 1.299$ {\AA}, $\theta - 116.0^\circ)$ in the [3s2pld] contracted Gaussian basis is in much bettor agreement with experiment $(R = 1.278$ {\AA}, $\theta = 116.8^\circ)$ than previous $results^{1}$ which did not include 3d polarization functions. The existence of bound excited states will be examined in light of the theoretical excitation energies and recent experimental findings.
Description
$^{1}$ J.L. Bancroft, J.M. Hollas, and D.A. Ramsay, Can. J. Phys. 40, 322, (1962).
Author Institution: Los Alamos Scientific Laboratory, University of California
Author Institution: Los Alamos Scientific Laboratory, University of California