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STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1994 (English)In: J PHYS CHEM-US, ISSN 0022-3654, Vol. 98, no 35, 8687-8692 p.Article in journal (Refereed) Published
Abstract [en]

The equilibrium structure, vibrational frequencies, and the infrared intensities of the trichloromethanesulfonic acid molecule and its anion have been investigated using the ab initio self-consistent Hartree-Fock method and second-order Moller-Plesset perturbation theory with the 6-31G** and lower basis sets. A normal mode analysis shows that, unlike CCl3 stretchings, the SO3 stretching vibrations in the CCl3SO3- anion are pure normal modes comprised of S-O stretching coordinates only. The molecular point group for the trichloromethanesulfonic acid molecule is C-1 and not C-s. The vibrational frequencies and the infrared intensities are sensitive to the basis set choice as well as to the electron correlation effects.

Place, publisher, year, edition, pages
1994. Vol. 98, no 35, 8687-8692 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-228994DOI: 10.1021/j100086a017ISI: A1994PE35900017OAI: oai:DiVA.org:uu-228994DiVA: diva2:735336
Available from: 2014-07-25 Created: 2014-07-25 Last updated: 2014-07-25

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HERMANSSON, KERSTI

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