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Hesselmann A. Derivation of the dispersion energy as an explicit density- and exchange-hole functional. J Chem Phys. 2009;130(8):084104doi: 10.1063/1.3077939.
Hesselmann, A. (2009). Derivation of the dispersion energy as an explicit density- and exchange-hole functional. The Journal of chemical physics, 130(8), 084104. https://doi.org/10.1063/1.3077939
Hesselmann, Andreas. "Derivation of the dispersion energy as an explicit density- and exchange-hole functional." The Journal of chemical physics vol. 130,8 (2009): 084104. doi: https://doi.org/10.1063/1.3077939
Hesselmann A. Derivation of the dispersion energy as an explicit density- and exchange-hole functional. J Chem Phys. 2009 Feb 28;130(8):084104. doi: 10.1063/1.3077939. PMID: 19256594.
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J Chem Phys. 2009 Feb 28;130(8):084104. doi: 10.1063/1.3077939.

Derivation of the dispersion energy as an explicit density- and exchange-hole functional.

The Journal of chemical physics

Andreas Hesselmann

Affiliations

  1. Lehrstuhl fur Theoretische Chemie, Universitat Erlangen-Nurnberg, Egerlandstr. 3, D-91058 Erlangen, Germany. [email protected]

PMID: 19256594 DOI: 10.1063/1.3077939

Abstract

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.

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