A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF
Titel:
A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF
Auteur:
Knowles, Peter J. Meath, William J.
Verschenen in:
Molecular physics
Paginering:
Jaargang 60 (1987) nr. 5 pagina's 1143-1158
Jaar:
1987-04-10
Inhoud:
A separable method for the evaluation of second order non-expanded dispersion and induction energies, and the associated damping functions, is discussed with applications to the dimers arising from ground state He, Ne and HF. The method is based on a partial wave Fourier analysis of the intermolecular Coulomb operator and on Pade approximant techniques, and represents an extension, designed particularly for molecules, of earlier work for atoms. The extension is only partially successful and is particularly useful for non-expanded energies that behave as R-n, with relatively low n = 6, 8, 10, …, as R increases and that are not strongly anisotropic. The examples are used to give a discussion of the usefulness of our method and also provide information relevant for understanding and constructing potential energy functions for the species studied.
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