Pseudo-spectral dipole oscillator strength distributions for the normal alkanes through octane and the evaluation of some related dipole-dipole and triple-dipole dispersion interaction energy coefficients

Abstract

Pseudo-spectral dipole oscillator strength distributions (DOSDs) are reported for ground state C₂H₆, C₃H₈ and normal-C₄H₁₀, C₅H₁₂, C₆H₁₄, C₇H₁₆ and C₈H₁₈. The pseudo DOSDs, which are a discrete representation of original recommended continuous DOSDs, can be used to evaluate the dipole properties of the alkanes in a very efficient and economical way without loss of accuracy. The pseudo DOSDs, together with a previous pseudo DOSD for CH₄, are used to evaluate the orientation averaged dipole-dipole dispersion energy coefficient, C₆(A, B), the corresponding relativistic coefficient, W ₄(A, B), and the triple-dipole dispersion energy coefficients, C ₉(A, B, C), for all pairs and triple of molecules taken from C_nH _2n+2, n = 1(1)8. The results are used to make self consistent tests of various semiempirical formulae for C₆, W ₄ and C₉.

This research was supported by grants from the Natural Sciences and Engineering Research Council of Canada and the Academic Development Fund, University of Western Ontario.

This research was supported by grants from the Natural Sciences and Engineering Research Council of Canada and the Academic Development Fund, University of Western Ontario.

Notes

This research was supported by grants from the Natural Sciences and Engineering Research Council of Canada and the Academic Development Fund, University of Western Ontario.

Additional information

Notes on contributors

B.L. Jhanwar

On leave from the Department of Physics, Meerut University, Meerut, India. Associated with the Centre for Interdisciplinary Studies in Chemical Physics.

William J. Meath

Associated with the Centre for Interdisciplinary Studies in Chemical Physics.