Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (02): 138-142.doi: 10.3866/PKU.WHXB19990209

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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

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