DERIVATION OF NET ATOMIC CHARGES FROM MOLECULAR ELECTROSTATIC POTENTIALS

被引：158

作者：

WOODS, RJ ^{[1
]}

KHALIL, M ^{[1
]}

PELL, W ^{[1
]}

MOFFAT, SH ^{[1
]}

SMITH, VH ^{[1
]}

机构：

[1] QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 03期

关键词：

D O I：

10.1002/jcc.540110304

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The dependence of net atomic charges, as derived from least‐squares fitting to electrostatic potentials, on molecular orientation and potential site location is critically examined. A unique rotationally invariant algorithm, in which the charges may be constrained to reproduce the molecular dipole moment, is presented and the results for several basis sets compared to previous work. Significant improvements in dipole moments derived from the unconstrained charges are noted. Copyright © 1990 John Wiley & Sons, Inc.

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页码：297 / 310

页数：14

相关论文

共 28 条

[1] PARTITIONING AND CHARACTERIZATION OF MOLECULAR CHARGE DISTRIBUTIONS [J].

BADER, RFW ;

BEDDALL, PM ;

CADE, PE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (13) :3095-+

[2]

BINKLEY JS, 1982, GAUSSIAN 82, V82

[3] ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY [J].

CHIRLIAN, LE ;

FRANCL, MM .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (06) :894-905

[4]

CHIRLIAN LE, 1987, QCPE B, V7, P524

[5] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[6] ELECTRON POPULATION ANALYSIS OF ACCURATE DIFFRACTION DATA .7. NET ATOMIC CHARGES AND MOLECULAR DIPOLE-MOMENTS FROM SPHERICAL-ATOM X-RAY REFINEMENTS, AND THE RELATION BETWEEN ATOMIC CHARGE AND SHAPE [J].

COPPENS, P ;

GURUROW, TN ;

LEUNG, P ;

STEVENS, ED ;

BECKER, PJ ;

YANG, YW .

ACTA CRYSTALLOGRAPHICA SECTION A, 1979, 35 (JAN) :63-72

[7] REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL [J].

COX, SR ;

WILLIAMS, DE .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :304-323

[8]

Fliszar S., 1983, CHARGE DISTRIBUTIONS

[9] PRECISION NEUTRON-DIFFRACTION STRUCTURE DETERMINATION OF PROTEIN AND NUCLEIC-ACID COMPONENTS .11. MOLECULAR CONFIGURATION AND HYDROGEN-BONDING OF SERINE IN CRYSTALLINE AMINO-ACIDS L-SERINE MONOHYDRATE AND DL-SERINE [J].

FREY, MN ;

LEHMANN, MS ;

KOETZLE, TF ;

HAMILTON, WC .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1973, B 29 (APR15) :876-884

[10]

GUSSONI M, 1984, J MOL STRUCT, V115, P303