Dipole oscillator strength distributions, properties and dispersion energies for the dimethyl, diethyl and methyl–propyl ethers

Abstract

Isotropic dipole oscillator strength distributions (DOSDs) have been constructed for the dimethyl, diethyl and methyl–propyl ether molecules through the use of quantum mechanical constraint techniques and experimental dipole oscillator strength data. The constraints are furnished by molar refractivity data and the Thomas–Reiche–Kuhn sum rule. The DOSDs are used to obtain recommended values for a variety of isotropic dipole oscillator strength sums, logarithmic dipole oscillator strength sums, and mean excitation energies for the molecules. Pseudo-DOSDs for the ethers are also constructed and used to obtain reliable results for the isotropic dipole–dipole dispersion energy coefficients for all two-body interactions of the ethers with each other and with fifty other species. In addition reliable results are also obtained for the triple–dipole dispersion energy coefficients for all three-body interactions involving the ethers.

¹Dedicated to Anthony Stone, an excellent scientist and friend, on the occasion of his 70th birthday.

Keywords:

• ethers
• dipole properties
• dipolar dispersion energies
• pseudo states
• long range additive and non-additive energies

Acknowledgements

The authors wish to thank C.E. Brion, G. Cooper, and R. Feng for making their dipole oscillator strengths for the ether molecules available in a digital format. This research was supported by a grant from the Natural Sciences and Engineering Research Council of Canada.

Notes

²Associated with the Center for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.

¹Dedicated to Anthony Stone, an excellent scientist and friend, on the occasion of his 70th birthday.

Additional information

Notes on contributors

William J. Meath2

2Associated with the Center for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.