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Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study

✍ Scribed by J. Breidung; W. Thiel

Publisher: John Wiley and Sons
Year: 2000
Tongue: German
Weight: 73 KB
Volume: 626
Category: Article
ISSN: 0372-7874
DOI: 10.1002/(sici)1521-3749(200002)626:2<362::aid-zaac362>3.0.co;2-e

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✦ Synopsis

High-level ab initio calculations with large basis sets have been performed for difluorosilanone, F 2 SiO. Based on these calculations, an empirically corrected theoretical equilibrium structure is derived: r e (SiO) = 149.8(1) pm, r e (SiF) = 155.5(1) pm, a e (FSiF) = 104.7(3)°. Furthermore, these calculations confirm the experimental assignments of the observed infrared bands to the fundamentals in F 2 SiO, except for m 3 . The previous assignment of m 3 appears to be incorrect and should be reinvestigated.

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