Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Local potential energy surface and vibration analysis for the S2O molecule

Han Hui-Xian Peng Qian Wen Zhen-Yi Wang Yu-Bin

Citation:

Local potential energy surface and vibration analysis for the S2O molecule

Han Hui-Xian, Peng Qian, Wen Zhen-Yi, Wang Yu-Bin
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • Analytic local potential energy surfaces for S2O in the ground state and the excited states were calculated at MRCISD and MRPT2 levels. Further, the data points selected were fitted to a polynomial force field and the calculations for the interaction of vibration configuration were carried out. Then, the analyses of normal vibration modes and vibration energy levels were performed. The local potential energy surfaces were improved by adjusting a few force constants. The mean-square roots of the deviation between computed and available experimental vibration spectra for the ground state and the excited state are 3852cm-1 and 644cm-1, respectively.
Metrics
  • Abstract views:  7418
  • PDF Downloads:  706
  • Cited By: 0
Publishing process
  • Received Date:  14 January 2004
  • Accepted Date:  09 April 2004
  • Published Online:  19 January 2005

/

返回文章
返回