Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419048 | Journal of Molecular Structure: THEOCHEM | 2007 | 5 Pages |
Abstract
Geometry optimization and harmonic vibrational frequency calculations have been performed on the XË1A1 state of O3 and XË2B1 state of O3-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O3-. 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, re(OO) = 0.1355 ± 0.0005 nm and θe(O-O-O) = 113.5 ± 0.5°, of the XË2B1 state of O3-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
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Authors
Jun Liang, Haiyan Zheng, Xiaowei Zhang, Renzhong Li, Zhifeng Cui,