Atom-atom partitioning of intramolecular and intermolecular Coulomb energy

P. L A Popelier; D. S. Kosov

doi:10.1063/1.1356013

Atom-atom partitioning of intramolecular and intermolecular Coulomb energy

Research output: Contribution to journal › Article › peer-review

Abstract

An atom-atom partitioning of the Coulomb interaction is proposed based on the topology of the electron density. For demonstration purposes, the application of this partitioning in van der Waals complexes and covalent molecules is discussed. The multipole expansion of this partitioning within the spherical tensor formalism is also highlighted.

Original language	English
Pages (from-to)	6539-6547
Number of pages	8
Journal	Journal of Chemical Physics
Volume	114
Issue number	15
DOIs	https://doi.org/10.1063/1.1356013
Publication status	Published - 15 Apr 2001

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10.1063/1.1356013

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title = "Atom-atom partitioning of intramolecular and intermolecular Coulomb energy",

abstract = "An atom-atom partitioning of the Coulomb interaction is proposed based on the topology of the electron density. For demonstration purposes, the application of this partitioning in van der Waals complexes and covalent molecules is discussed. The multipole expansion of this partitioning within the spherical tensor formalism is also highlighted.",

author = "Popelier, {P. L A} and Kosov, {D. S.}",

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AU - Kosov, D. S.

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Y1 - 2001/4/15

N2 - An atom-atom partitioning of the Coulomb interaction is proposed based on the topology of the electron density. For demonstration purposes, the application of this partitioning in van der Waals complexes and covalent molecules is discussed. The multipole expansion of this partitioning within the spherical tensor formalism is also highlighted.

AB - An atom-atom partitioning of the Coulomb interaction is proposed based on the topology of the electron density. For demonstration purposes, the application of this partitioning in van der Waals complexes and covalent molecules is discussed. The multipole expansion of this partitioning within the spherical tensor formalism is also highlighted.

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M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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Atom-atom partitioning of intramolecular and intermolecular Coulomb energy

Abstract

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