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Geometries and vibrational frequencies for silanone, silanoic acid and silicic acid

✍ Scribed by David A. Dixon; James L. Gole

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
548 KB
Volume
125
Category
Article
ISSN
0009-2614

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✦ Synopsis

The geometries of silanone, H,SiO, silanoic acid, (HO)HSiO, and silicic acid, (HO),SiO, have been calculated using gradient techniques with 3-21G and DZ+ P basis sets. The Si=O bond length is found not to be strongly dependent on the substitution of OH for H. Vibrational frequencies have been calculated by numerical differentiation of the gradient at the 3-21G level. Good agreement with experiment is found after uniform scaling. For the three compounds constdered, the frequency for the Si=O stretch is found to increase as OH is substituted for H. confirming the experimentat resuit.

' Contribution No. 3948.

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