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Int. J. Mol. Sci. 2004, 5(4), 130-140; doi:10.3390/i5040130

Electronic Density Approaches to the Energetics of Noncovalent Interactions

Department of Chemistry University of New Orleans, New Orleans, LA 70148, USA
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Received: 15 December 2003 / Accepted: 11 March 2004 / Published: 1 April 2004
(This article belongs to the Special Issue Proceedings of the Workshop on Modeling Interaction in Biomolecules)
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Abstract

We present an overview of procedures that have been developed to compute several energetic quantities associated with noncovalent interactions. These formulations involve numerical integration over appropriate electronic densities. Our focus is upon the electrostatic interaction between two unperturbed molecules, the effect of the polarization of each charge distribution by the other, and the total energy of interaction. The expression for the latter is based upon the Hellmann-Feynman theorem. Applications to a number of systems are discussed; among them are dimers of uracil and interacting pairs of molecules in the crystal lattice of the energetic compound RDX. View Full-Text
Keywords: noncovalent interaction energetics; electronic densities; electrostatic interaction energy; polarization interaction energy noncovalent interaction energetics; electronic densities; electrostatic interaction energy; polarization interaction energy
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Ma, Y.; Politzer, P. Electronic Density Approaches to the Energetics of Noncovalent Interactions. Int. J. Mol. Sci. 2004, 5, 130-140.

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