Cite this article:
Shao Ju-Xiang, Zhu Zheng-He, Huang Duo-Hui, Wang Jun, Cheng Xin-Lu, Yang Xiang-Dong. Potential energy surfaces of ozone in the ground stateJ. Chin. Phys. B, 2007, 16(9): 2650-2655.
| Shao Ju-Xiang, Zhu Zheng-He, Huang Duo-Hui, Wang Jun, Cheng Xin-Lu, Yang Xiang-Dong. Potential energy surfaces of ozone in the ground stateJ. Chin. Phys. B, 2007, 16(9): 2650-2655. |
Potential energy surfaces of ozone in the ground state
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Abstract
Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C_\rm 2v symmetry in the ground state is described by the simplified Sorbie--Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O_3 in the ground state, with a bond angle (\theta ) fixed, and the contour of O_3 potential for O rotating around O_1--O (R_1), with O_1--O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed. -
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