Isotropic C6, C8 and C10 interaction coefficients for CH4, C2H6, C3H8, n-C4H10 and cyclo-C3H6 |
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Authors: | Gerald F Thomas Fred Mulder William J Meath |
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Institution: | Department of Chemistry, University of Western Ontario, London, Canada N6A 5B7 |
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Abstract: | The non-empirical generalized Kirkwood, Unsöld, and the single-Δ Unsöld methods (with double-zeta quality SCF wave-functions) are used to calculate isotropic dispersion (and induction) energy coefficients C2n, with n ? 5, for interactions involving ground state CH4, C2H6, C3H8, n-C4H10 and cyclo-C3H6. Results are also given for the related multipole polarizabilities αl, multipole sums S1/(0) and S1(?1) which are evaluated using sum rules, and the permanent multipole moments. for l = 1 (dipole) to l = 3 (octupole). Estimates of the reliability of the non-empirical methods, for the type of molecules considered, are obtained by a comparison with accurate literature values of α1S1(?1) and C6. This, and the asymptotic properties of the multipolar expansion of the dispersion energy, the use to discuss recommended representation for the isotropic long range interaction energies through R?10 where R is the intermolecular separation. |
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