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

Electronic Density Approaches to the Energetics of Noncovalent Interactions

 and *
Received: 15 December 2003; Accepted: 11 March 2004 / Published: 1 April 2004
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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Ma Y, Politzer P. Electronic Density Approaches to the Energetics of Noncovalent Interactions. International Journal of Molecular Sciences. 2004; 5(4):130-140.

Chicago/Turabian Style

Ma, Yuguang; Politzer, Peter. 2004. "Electronic Density Approaches to the Energetics of Noncovalent Interactions." Int. J. Mol. Sci. 5, no. 4: 130-140.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert