Ab Initio Study on the Vibrational Spectra of Chlorine Fluorosulfate(ClOSO2F)

Abstract

Abstract: The optimized geometry, harmonic force field and infrared intensities of ClOSO₂F were calculated at ab initio HFlevel 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 is 6.0cm^-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: Chlorine fluorosulfate, Ab initio calculation, Vibrational force field, Vibrational spectra

CLC Number:

O641

TrendMD:

XUE Ying, XIE Dai-Qian, YAN Guo-Sen . Ab Initio Study on the Vibrational Spectra of Chlorine Fluorosulfate(ClOSO₂F)[J]. Chem. J. Chinese Universities, 1999, 20(7): 1102.

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Ab Initio Study on the Vibrational Spectra of Chlorine Fluorosulfate(ClOSO₂F)

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