高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (3): 265.

• 研究论文 • 上一篇    下一篇

多原子系统的分析势能函数—对SSO和SOS的应用

朱正和   

  1. 成都科技大学化学系
  • 收稿日期:1984-11-05 出版日期:1986-03-24 发布日期:1986-03-24

Analytical Potential Function for Polyatomic Systems—Application to SSO and SOS

Z. H. Zhu   

  1. Chemistry Department, Chengdu University of Science, Technology, Chengdu
  • Received:1984-11-05 Online:1986-03-24 Published:1986-03-24

摘要: 本文基于多体项展式导出了可同时适合于SSO和SOS的分析势能函数,它在整个区域内能够准确地用于分子动力学的研究,同时,使用加有极化函数的收缩分裂型高斯函数为基集合,通过HFSCF计算首先发现SOS结构。

Abstract: It is considerable interest to notice that a stable structure SSOis in Cs symmetry, but its melastable structure SOSin C2v symmetry. Using the contracted split-type Gaussian base sets with polarization functions, SOSwas discovered for the first time at HFSCFlevel. There have been no detailed studies, of the SSOsurface, although it was examined by a microwave spectrum as early as 1959. In this paper an analytical potential function based on the many-body expansion has been derived for both the SSOand the SOSsurfaces,which are adequate accuracy in the whole region for the dynamical research.

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