Abstract
Geometry optimization and harmonic vibrational frequency calculations have been performed on the X ˜ 1 A 1 state of O 3 and X ˜ 2 B 1 state of O 3 - . Franck–Condon analyses and spectral simulation were carried out on the first photoelectron band of O 3 - . The theoretical spectrum obtained by employing CCSD(T)/6-311+G(2d, p) values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, r e(OO) = 0.1355 ± 0.0005 nm and θ e(O–O–O) = 113.5 ± 0.5°, of the X ˜ 2 B 1 state of O 3 - , are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation.
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