Dipole oscillator strength properties and dispersion energies for acetylene and benzene

Abstract

Dipole oscillator strength distributions (DOSDs), which are globally reliable, have been constructed for the acetylene and benzene molecules, through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength and molar refractivity data. A recommended isotropic DOSD for each molecule is used to evaluate a wide variety of dipole oscillator stength sums, logarithmic dipole sums, and mean excitation energies, for C₂H₂ and C₆H₆. Also obtained are reliable results for the isotropic dipole-dipole dispersion energy coefficients C ₆, for the interaction of acetylene and benzene with themselves and with forty-one other species, and for the triple-dipole dispersion energy coefficients C ₉, for (C₂H₂)₃ and (C₆H₆)₃. Psuedo-DOSDs for acetylene and benzene are presented which greatly facilitate the evaluation of C ₆'s and C ₉'s for a variety of interactions.

Additional information

Notes on contributors

Ashok Kumar

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.

William J. Meath

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.