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Issue 21, 2012
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Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

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Abstract

Fragment methods have been widely studied for computing energies and forces, but less attention has been paid to nonenergetic properties. Here we extend the electrostatically embedded many-body (EE-MB) method to the calculation of cluster dipole moments, dipole moments of molecules in clusters, partial atomic charges, and charge transfer, and we test and validate the method by comparing to results calculated for the entire system without fragmentation. We also compare to calculations carried out by the conventional many-body (MB) method without electrostatic embedding. Systems considered are NH3(H2O)11, (NH3)2(H2O)14, [Cl(H2O)6], (HF)4, (HF)5, (HF)2H2O, (HF)3H2O, and (HF)3(H2O)2. With electrostatic embedding, we find that even at the pairwise additive level a quantitatively accurate description of a system's dipole moment and partial charge distribution and a qualitatively accurate description of the amount of intermolecular charge transfer can often be obtained.

Graphical abstract: Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

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Article information


Submitted
24 Dec 2011
Accepted
31 Jan 2012
First published
01 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 7669-7678
Article type
Paper

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

H. R. Leverentz, K. A. Maerzke, S. J. Keasler, J. I. Siepmann and D. G. Truhlar, Phys. Chem. Chem. Phys., 2012, 14, 7669
DOI: 10.1039/C2CP24113G

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