SEMIEXPERIMENTAL STRUCTURE OF THE NON-RIGID BF2OH MOLECULE BY COMBINING HIGH RESOLUTION INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS.

Perrin, Agnes

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https://hdl.handle.net/2142/79094 Copy

Description

Title

SEMIEXPERIMENTAL STRUCTURE OF THE NON-RIGID BF2OH MOLECULE BY COMBINING HIGH RESOLUTION INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS.

Author(s)

Perrin, Agnes

Contributor(s)

• Bﾟrger, Hans
• Demaison, Jean
• Vogt, Natalja

Issue Date

23-Jun-15

Keyword(s)

Large amplitude motions, internal rotation

Abstract

In BF$_2$OH, difluoroboric acid, the OH group is the subject of a large amplitude torsion motion which induces a splitting in the rotational spectrum as well as in the high-resolution infrared spectrum. It is interesting to check whether it is still posible to determine a semiexperimental equilibrium structure for such a molecule. For this goal, the rotation-vibration interactions constants have been experimentally determined by analyzing all the fondamental bands. They have also been computed ab initio using two different levels of theory. The results of the analysis as well as the determination of the structure will be reported.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79094

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