Collect. Czech. Chem. Commun. 2005, 70, 1196-1224

Dipole Oscillator Strength Distributions and Properties for Methanol, Ethanol and Propan-1-ol and Related Dispersion Energies

Ashok Kumara, B. L. Jhanwarb and William J. Meathc,*

a Department of Physics, Ch. Charan Singh University, Meerut, 250004, India
b Department of Computer Application, Mody Institute of Technology and Science, Lakshmangarth, Distt. Sikar, Rajasthan, 332311, India
c Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7, Canada


Recommended isotropic dipole oscillator strength distributions (DOSDs) have been constructed for the methanol and ethanol molecules through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength (DOS) data; the DOS data employed are recent experimental results not available at the time of the original constrained DOSD analysis of these molecules. The constraints are furnished by molar refractivity data and the Thomas-Reiche-Kuhn sum rule. The DOSDs are used to evaluate a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for the molecules. Pseudo-DOSDs for these molecules, and for propan-1-ol based on an earlier constrained DOSD analysis for this molecule, are also presented. They are used to obtain reliable results for the isotropic dipole-dipole dispersion energy coefficients C6, for the interactions of the alcohols with each other and with 36 other species, and the triple-dipole dispersion energy coefficients C9 for interactions involving any triple of molecules involving methanol, ethanol and propan-1-ol.

Keywords: Alcohols; Dipole properties; Pseudo states; Dipole-dipole and triple-dipole dispersion energies; Long range additive and non-additive interaction energies; DOSD; Ab initio calculations.

References: 86 live references.