您当前所在位置: 首页 > 学者

丁世良

  • 33浏览

  • 0点赞

  • 0收藏

  • 0分享

  • 152下载

  • 0评论

  • 引用

期刊论文

Lie algebraic approach to potential energy surface for symmetrical linear tetratomic molecule

丁世良Xiaoyan Wang a Shiliang Ding ab*

Chemical Physics 297(2004)111-119,-0001,():

URL:

摘要/描述

Using Lie algebraic method, we obtain the fitting coefficients of an effective Hamiltonian operator, which conveniently describes vibration spectra of symmetrical linear tetratomic molecules, including both stretching and bending modes. With the classical limit of the Hamiltonian and the kinetic energy equal to zero, we get the potential energy surface of the linear symmetry tetratomic molecule. For an example, we use the method to calculate the potential energy surface of C2D2. We fit 41 data with 7 coefficients; the data are from Iachello et al. [J. Mol. Spectrosc. 149 (1991) 132]. The fitting rms is 6.68cm-1. At last, we use the potential energy surface to get the force constants and the dissociation energy. The method can be applied to a number of linear symmetry tetratomic molecules.

关键词:

【免责声明】以下全部内容由[丁世良]上传于[2005年01月17日 22时59分26秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

我要评论

全部评论 0

本学者其他成果

    同领域成果