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Electronic Density Approaches to the Energetics of Noncovalent Interactions
Department of Chemistry University of New Orleans, New Orleans, LA 70148, USA
* Author to whom correspondence should be addressed.
Received: 15 December 2003; Accepted: 11 March 2004 / Published: 1 April 2004
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.
Keywords: noncovalent interaction energetics; electronic densities; electrostatic interaction energy; polarization interaction energy
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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.
Ma Y, Politzer P. Electronic Density Approaches to the Energetics of Noncovalent Interactions. International Journal of Molecular Sciences. 2004; 5(4):130-140.
Ma, Yuguang; Politzer, Peter. 2004. "Electronic Density Approaches to the Energetics of Noncovalent Interactions." Int. J. Mol. Sci. 5, no. 4: 130-140.