Liquid-phase force field and dipole moment derivatives with respect to internal coordinates of benzene

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
C Dale Keefe, John E Bertie

Abstract

This paper presents an analysis of the infrared vibrational intensities found for C(6)H(6), C(6)D(6) and C(6)H(5)D in the liquid phase, motivated in part by the quite marked intensity differences between the fundamentals of C(6)H(6) and C(6)D(6) in the liquid, and between corresponding vibrations in the liquid and gas phases. The analysis is carried out under the harmonic approximation and results from a determination of the force field for liquid C(6)H(6), C(6)D(6) and C(6)H(5)D. The force constants for the liquid-phase are presented and compared to those in the literature for the gas-phase. Previously reported experimental intensities are used along with the eigenvectors of the force field analysis to determine the dipole moment derivatives with respect to symmetry and internal coordinates. The dipole moment derivatives with respect to internal coordinates obtained are partial differentialmicro/ partial differentials=0.38+/-0.02DebyeA(-1), partial differentialmicro/ partial differentialt=0.24+/-0.01, partial differentialmicro/ partial differentialbeta=0.26+/-0.01, and partial differentialmicro/ partial differentialgamma=0.64+/-0.03DebyeA(-1). There is very little difference between the dipole moment derivatives with respect t...Continue Reading

References

Mar 3, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·C Dale Keefe, John E Bertie

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Mar 3, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·C Dale Keefe, John E Bertie
Mar 15, 2008·The Journal of Physical Chemistry. a·C Dale Keefe, Merrill Isenor

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