STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE MOLECULAR TRICHLOROMETHANESULFONIC ACID AND ITS ANION FROM AB-INITIO CALCULATIONS
1994 (English)In: J PHYS CHEM-US, ISSN 0022-3654, Vol. 98, no 35, 8687-8692 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:uu:diva-228994DOI: 10.1021/j100086a017ISI: A1994PE35900017OAI: oai:DiVA.org:uu-228994DiVA: diva2:735336