Electronic Density Approaches to the Energetics of Noncovalent Interactions

Electronic Density Approaches to the Energetics of Noncovalent Interactions

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 tw...

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Bibliographic Details
Main Authors: Peter Politzer, Yuguang Ma
Format: Article
Language:English
Published: MDPI AG 2004-04-01
Series:International Journal of Molecular Sciences
Subjects:
noncovalent interaction energetics
electronic densities
electrostatic interaction energy
polarization interaction energy
Online Access:http://www.mdpi.com/1422-0067/5/4/130/
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spelling doaj-d2c7ce7cfb4749919f4d653ec4957e062020-11-25T00:25:19ZengMDPI AGInternational Journal of Molecular Sciences1422-00672004-04-015413014010.3390/i5040130Electronic Density Approaches to the Energetics of Noncovalent InteractionsPeter PolitzerYuguang MaAbstract: 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.http://www.mdpi.com/1422-0067/5/4/130/noncovalent interaction energeticselectronic densitieselectrostatic interaction energypolarization interaction energy
collection DOAJ
language English
format Article
sources DOAJ
author Peter Politzer
Yuguang Ma
spellingShingle Peter Politzer
Yuguang Ma
Electronic Density Approaches to the Energetics of Noncovalent Interactions
International Journal of Molecular Sciences
noncovalent interaction energetics
electronic densities
electrostatic interaction energy
polarization interaction energy
author_facet Peter Politzer
Yuguang Ma
author_sort Peter Politzer
title Electronic Density Approaches to the Energetics of Noncovalent Interactions
title_short Electronic Density Approaches to the Energetics of Noncovalent Interactions
title_full Electronic Density Approaches to the Energetics of Noncovalent Interactions
title_fullStr Electronic Density Approaches to the Energetics of Noncovalent Interactions
title_full_unstemmed Electronic Density Approaches to the Energetics of Noncovalent Interactions
title_sort electronic density approaches to the energetics of noncovalent interactions
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2004-04-01
description 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.
topic noncovalent interaction energetics
electronic densities
electrostatic interaction energy
polarization interaction energy
url http://www.mdpi.com/1422-0067/5/4/130/
work_keys_str_mv AT peterpolitzer electronicdensityapproachestotheenergeticsofnoncovalentinteractions
AT yuguangma electronicdensityapproachestotheenergeticsofnoncovalentinteractions
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