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Analytical method for the representation of atoms‐in‐molecules densities
Author(s) -
Rico J. Fernández,
López R.,
Ramírez G.,
Ema I.,
Ludeña E. V.
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20064
Subject(s) - spherical harmonics , electron density , partition (number theory) , representation (politics) , molecule , atoms in molecules , physics , atomic physics , electron , mathematics , quantum mechanics , combinatorics , politics , political science , law
Abstract We present analytic refinements and applications of the deformed atomic densities method [Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1999, 110, 4213–4220]. In this method the molecular electron density is partitioned into atomic contributions, using a minimal deformation criterion for every two‐center distributions, and the atomic contributions are expanded in spherical harmonics times radial factors. Recurrence relations are introduced for the partition of the two‐center distributions, and the final radial factors are expressed in terms of exponential functions multiplied by polynomials. Algorithms for the practical implementation are developed and tested, showing excellent performances. The usefulness of the present approach is illustrated by examining its ability to describe the deformation of atoms in different molecular environments and the relationship between these atomic densities and some chemical properties of molecules. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1355–1363, 2004