Croatica Chemica Acta, Vol. 57 No. 5, 1984.
Original scientific paper
Weak Interactions Between Molecules
Roy McWeeny
; Istituto di Chimica Fisica, Universita di Pisa, Italy
Abstract
Explicit formulae are derived for the calculation of dispersion
energies between large molecules, at various levels of approximmion.
The derivation introduces frequency-dependent polarizabilities
(FDPs), whiCh describe the propagation of electron density fluctuat-·
ions within each of the separate molecules, but avoids the usual
multipole expansion. The resultant dispersion energy formula reveals
the presence of long-range (R-2) energy terms between moms
of the different molecules and provides a basis for semi-empirical
models based on pairwise atom-atom interactions.
A rapidly convergent SCF procedure for calculating the required
FDPs is also described.
Keywords
Hrčak ID:
194060
URI
Publication date:
14.1.1985.
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