Heßelmann A (2009)
Publication Type: Journal article
Publication year: 2009
Book Volume: 130
Article Number: 084104
Journal Issue: 8
DOI: 10.1063/1.3077939
Through some simple derivations, it is shown that the nonexpanded dispersion interaction energy between two molecules can entirely be written in terms of the densities and the exchange-holes of the monomers. Thus the suspicion of Becke and Johnson [J. Chem. Phys. 122, 154104 (2005) ] that the dispersion energy might be related to fluctuating dipoles produced by the electrons and their accompanying exchange-holes is confirmed. However, it will be shown that the current asymptotic result for the dispersion energy is different from the Becke--Johnson model. Some preliminary results for the polarizabilities and dispersion coefficients of a few atoms and small molecules demonstrate that the approach described in this work might be useful to estimate response properties and long-range correlation energies of molecular systems in general.
APA:
Heßelmann, A. (2009). Derivation of the dispersion energy as an explicit density- and exchange-hole functional. Journal of Chemical Physics, 130(8). https://dx.doi.org/10.1063/1.3077939
MLA:
Heßelmann, Andreas. "Derivation of the dispersion energy as an explicit density- and exchange-hole functional." Journal of Chemical Physics 130.8 (2009).
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