ON THE HARMONIC FORCE FIELD OF n-BUTANE
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Date
1988
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Ohio State University
Abstract
Ab initio quadratic vibrational force fields have been calculated for the trans and gauche conformers of n-butane, at the Hartree-Fock level with a $6-31G^{\ast}$ basis set. Gas phase Raman trace scattering and infrared absorption spectra have been recorded for several isotopically substituted species. The assignment of the observed spectra is complicated because of the presence of the two conformers and, in the case of partially deuterated species, more than one isomer for each conformer, differing in the positions of the H and D atoms. The ab initio force fields must be scaled appropriately to reproduce the frequency assignments for the observed spectra. The current status of this work will be presented.
Description
Author Institution: Division of Chemistry, National Research Council of Canada