Atomic partitioning of molecular electrostatic potentials

Kosov, D.S., and Popelier, P.L.A. (2000) Atomic partitioning of molecular electrostatic potentials. Journal of Physical Chemistry: Part A, 104 (31). pp. 7339-7345.

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DOI: 10.1021/jp0003407

View at Publisher Website: http://dx.doi.org/10.1021/jp0003407

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Abstract

The theory of atoms in molecules (AIM) defines bounded atomic fragments in real space that generate transferable atomic properties. As part of a program that investigates the topological partitioning of electromagnetic properties based on the electron density, we have calculated the exact atomic electrostatic potential (AEP) of an AIM atom in a molecule. Second we expand this atomic electrostatic potential in terms of AIM electrostatic multipole moments based on spherical tensors. We prove that the convergence of this expansion is faster than previously assumed, even for complicated atomic shapes.


Item ID:	27293
Item Type:	Article (Research - C1)
ISSN:	1520-5215
Date Deposited:	25 Jun 2013 02:52
FoR Codes:	02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics @ 50% 03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030701 Quantum Chemistry @ 50%
SEO Codes:	97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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