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Citation: Xue Ying, Xie Dai-Qian, Yan Guo-Sen. Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate[J]. Acta Physico-Chimica Sinica, ;1999, 15(02): 138-142. doi: 10.3866/PKU.WHXB19990209 shu

Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate

1.
Department of Chemistry,Sichuan University,Chengdu 610064

Received Date: 22 May 1998
Available Online: 15 February 1999

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.
- Fluorine Fluorosulfate,
- Ab initio calculation,
- Vibrational force field,
- Vibrational spectrum
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