Potential energy surfaces of ozone in the ground state |
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| Authors: | Shao Ju-Xiang Zhu Zheng-He Huang Duo-Hui Wang Jun Cheng Xin-Lu and Yang Xiang-Dong |
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| Affiliation: | Department of Physics and Electronic Information, Laboratory of Computational Physics, Yibin University, Yibin 644007, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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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
{\it 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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| Keywords: | ozone potential energy surface barrier dissociation energy |
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