物理化学学报 >> 1999, Vol. 15 >> Issue (02): 138-142.doi: 10.3866/PKU.WHXB19990209

研究论文 上一篇    下一篇

氟磺酸氟振动光谱的从头算

薛英, 谢代前, 鄢国森   

  1. 四川大学化学系,成都 610064
  • 收稿日期:1998-05-22 修回日期:1998-07-13 发布日期:1999-02-15
  • 通讯作者: 谢代前

Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate

Xue Ying, Xie Dai-Qian, Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1998-05-22 Revised:1998-07-13 Published:1999-02-15
  • Contact: Xie Dai-Qian

摘要:

采用从头算HF/SCF方法以6-31G基组研究了FOSO2F分子的几何结构、振动谐性力场和红外光谱强度.理论力场由Pulay的标度量子力学方法进行标度,计算得到的振动频率与实验值比较平均偏差为6.3cm-1.根据振动频率的势能分布和从头算红外光谱强度值对此分子的振动基频进行了理论归属.

关键词: 氟磺酸氟, 从头算, 振动力场, 振动光谱

Abstract:

 The optimized geometry, harmonic force field and infrared intensities of FOSO2F were calculated at ab initio HF/SCF level with 6-31G basis set. The theoretical force field was scaled using the scaled quantum mechanical method of Pulay. The average deviation between the experimental and computed frequencies was 6.3 cm-1. The assignment of the fundamentals for this molecule was also performed according to the potential energy distribution and the ab initio IR intensities.

Key words: Fluorine Fluorosulfate, Ab initio calculation, Vibrational force field, Vibrational spectrum