中国物理B ›› 2007, Vol. 16 ›› Issue (9): 2650-2655.doi: 10.1088/1009-1963/16/9/026
黄多辉1, 邵菊香2, 朱正和3, 王君3, 程新路3, 杨向东3
Shao Ju-Xiang(邵菊香)a) b) † , Zhu Zheng-He(朱正和)b), Huang Duo-Hui(黄多辉)a) Wang Jun(王君)b), Cheng Xin-Lu(程新路)b), and Yang Xiang-Dong(杨向东)b)
摘要: 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.
中图分类号: (Potential energy surfaces for ground electronic states)