Isotropic and anisotropic dispersion coefficients C6, C7 and C8 are obtained for CH4-CH4, CH4-He, CH4-Ne and CH4-Ar pairs within the ab initio random-phase approximation (equivalent to coupled Hartree-Fock theory) by calculating frequency-dependent dipole, quadrupole, mixed dipolequadrupole and mixed dipole-octopole polarizabilities. The ab initio results are compared with Kirkwood and bond polarizability models and used to parameterise Padeacute approximants for agr, A and E polarizabilities of methane. The near-Hartree-Fock wave-function for CH4 recovers 93 per cent of the experimental dipole polarizability and corresponding fractions of the empirical dispersion coefficients.
Anisotropic dispersion forces in methane mixtures / P. W., Fowler; Lazzeretti, Paolo; R., Zanasi. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 68:(1989), pp. 853-865.
Anisotropic dispersion forces in methane mixtures
LAZZERETTI, Paolo;
1989
Abstract
Isotropic and anisotropic dispersion coefficients C6, C7 and C8 are obtained for CH4-CH4, CH4-He, CH4-Ne and CH4-Ar pairs within the ab initio random-phase approximation (equivalent to coupled Hartree-Fock theory) by calculating frequency-dependent dipole, quadrupole, mixed dipolequadrupole and mixed dipole-octopole polarizabilities. The ab initio results are compared with Kirkwood and bond polarizability models and used to parameterise Padeacute approximants for agr, A and E polarizabilities of methane. The near-Hartree-Fock wave-function for CH4 recovers 93 per cent of the experimental dipole polarizability and corresponding fractions of the empirical dispersion coefficients.Pubblicazioni consigliate
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