Atomic charges from modified Voronoi polyhedra

被引：34

作者：

Rousseau, B ^{[1
]}

Peeters, A ^{[1
]}

Van Alsenoy, C ^{[1
]}

机构：

[1] Univ Instelling Antwerp, Dept Chem, B-2610 Wilrijk, Belgium

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 538卷

关键词：

atomic charges; Voronoi polyhedra; stockholder charges;

D O I：

10.1016/S0166-1280(00)00692-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A method to calculate atomic charges from modified Voronoi polyhedra is presented. This method, a generalization of the method by Politzer and Harris (P. Politzer, R.R. Harris, J. Am. Chem. Sec., 92 (1970) 6451), yields charges of the same quality as the stockholder method (F.L. Hirshfeld. Theor. Chim. Acta (Berl), 44 (1977) 129), using discrete instead of diffuse boundaries. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：235 / 238

页数：4

共 25 条

[11] BONDED-ATOM FRAGMENTS FOR DESCRIBING MOLECULAR CHARGE-DENSITIES
HIRSHFELD, FL
[J]. THEORETICA CHIMICA ACTA, 1977, 44 (02): : 129 - 138
[12] LOWDIN PO, 1953, J CHEM PHYS, V21, P374
[13] THE ALGORITHM FOR 3-DIMENSIONAL VORONOI POLYHEDRA
MEDVEDEV, NN
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1986, 67 (01) : 223 - 229
[14] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1.
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) : 1833 - 1840
[15] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .4. BONDING AND ANTIBONDING IN LCAO AND VALENCE-BOND THEORIES
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) : 2343 - 2346
[16] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .2. OVERLAP POPULATIONS, BOND ORDERS, AND COVALENT BOND ENERGIES
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) : 1841 - 1846
[17] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .3. EFFECTS OF HYBRIDIZATION ON OVERLAP AND GROSS AO POPULATIONS
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) : 2338 - 2342
[18] LOCALISED MOLECULAR OBITALS IN SELF-CONSISTENTFIELD WAVE FUNCTIONS OF LINEAR MOLECULES .2. ATOMIC CHARGES AND DIPOLE MOMENTS
PETERS, D
[J]. JOURNAL OF THE CHEMICAL SOCIETY, 1963, (MAR): : 2015 - &
[19] PROPERTIES OF ATOMS IN MOLECULES .1. A PROPOSED DEFINITION OF CHARGE ON AN ATOM IN A MOLECULE
POLITZER, P
HARRIS, RR
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (22) : 6451 - &
[20] MOLECULAR-ORBITAL STUDIES OF INTERMOLECULAR INTERACTION ENERGIES .2. APPROXIMATIONS CONCERNED WITH COULOMB INTERACTIONS AND COMPARISON OF 2 LONDON SCHEMES
POLLAK, M
REIN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) : 2045 - &

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