Print ISSN:1674-1056  |  Online ISSN:2058-3834  |  CN:11-5639/O4
  • 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

    • 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.
    • Article Text

    • loading

    Catalog

      /

      DownLoad:  Full-Size Img  PowerPoint
      Return
      Return