A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES

被引：12
作者：
BROWN, AS
SPACKMAN, MA
机构：
来源：
ACTA CRYSTALLOGRAPHICA SECTION A | 1991年 / 47卷
关键词：
D O I：
10.1107/S0108767390009163
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Monopole electron-density deformations for first-and second-row atoms are obtained using Hirshfeld partitioning of near Hartree-Fock-limit electron densities for 28 diatomics. The k-refinement model [Coppens, Guru Row, Leung, Stevens, Becker & Yang (1979). Acta Cryst. A35, 63-72] is applied to these monopole deformations and its success in modelling them is gauged by means of deformation radial distribution plots, r2 DELTA-rho-(r), and kappa-and charge-transfer values. The kappa-refinement procedure proves to be remarkably successful in modelling the monopole deformations in this work. This in large part explains the successful application of the kappa-refinement model to X-ray diffraction data, where it is capable of yielding an excellent point-charge model of the electrostatic potential in molecules and crystals.
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页码：21 / 29
页数：9
相关论文
共 30 条
[1]   DIATOMIC GENERALIZED X-RAY-SCATTERING FACTORS - RESULTS FROM HARTREE-FOCK ELECTRON-DENSITY FUNCTIONS [J].
BENTLEY, J ;
STEWART, RF .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (09) :3794-3803
[2]   PSEUDO-ATOMS IN DIATOMIC-MOLECULES - RESTRICTED RADIAL FUNCTIONS [J].
BENTLEY, JJ ;
STEWART, RF .
ACTA CRYSTALLOGRAPHICA SECTION A, 1976, 32 (SEP1) :910-914
[3]  
Cade P. E., 1973, Atomic Data and Nuclear Data Tables, V12, P415, DOI 10.1016/0092-640X(73)90002-8
[4]  
Cade P. E., 1975, Atomic Data and Nuclear Data Tables, V15, P1, DOI 10.1016/0092-640X(75)90001-7
[5]   PSEUDO-ATOM EXPANSIONS OF THE 1ST-ROW DIATOMIC HYDRIDE ELECTRON-DENSITIES [J].
CHANDLER, GS ;
SPACKMAN, MA .
ACTA CRYSTALLOGRAPHICA SECTION A, 1982, 38 (MAR) :225-239
[6]   PSEUDO-ATOM EXPANSIONS OF THE H-2 ELECTRON-DENSITY [J].
CHANDLER, GS ;
SPACKMAN, MA ;
VARGHESE, JN .
ACTA CRYSTALLOGRAPHICA SECTION A, 1980, 36 (JUL) :657-669
[7]   ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY [J].
CHIRLIAN, LE ;
FRANCL, MM .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (06) :894-905
[8]   MOLECULAR-STRUCTURE AND EXPERIMENTAL ELECTRON-DENSITY OF (MU-METHYLENE)BIS[DICARBONYL(ETA-5-CYCLOPENTADIENYL)MANGANESE] AT 130-K [J].
CLEMENTE, DA ;
BIAGINI, MC ;
REES, B ;
HERRMANN, WA .
INORGANIC CHEMISTRY, 1982, 21 (10) :3741-3749
[9]  
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[10]   ELECTRON POPULATION ANALYSIS OF ACCURATE DIFFRACTION DATA .2. APPLICATION OF ONE-CENTER FORMALISMS TO SOME ORGANIC AND INORGANIC MOLECULES [J].
COPPENS, P ;
PAUTLER, D ;
GRIFFIN, JF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (05) :1051-&
123