ELECTRON-DENSITY DISTRIBUTIONS IN HYDROGEN-BONDS - A LOCAL DENSITY-FUNCTIONAL STUDY OF ALPHA-OXALIC ACID DIHYDRATE AND COMPARISON WITH EXPERIMENT

被引：41

作者：

KRIJN, MPCM

FEIL, D

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 07期

关键词：

D O I：

10.1063/1.454855

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：

引用

收藏

页码：4199 / 4208

页数：10

相关论文

共 49 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
Baerends, E. J.
Ellis, D. E.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51
[2] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
Baerends, E. J.
Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 52 - 59
[3] BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[4] BAERENDS EJ, 1985, J MOL STRUCT, V133, P147
[5] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES - ADDENDUM
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) : 4787 - 4788
[6] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) : 6037 - 6045
[7] BECKER P, 1980, ELECTRON MAGNETIZATI
[8] BASIS SET AND ELECTRON CORRELATION EFFECTS ON TOTAL ELECTRON-DENSITY IN H2O, H2S, AND BH
BICERANO, J
MARYNICK, DS
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) : 732 - 739
[9] 3-DIMENSIONAL NUMERICAL-INTEGRATION FOR ELECTRONIC-STRUCTURE CALCULATIONS
BOERRIGTER, PM
VELDE, GT
BAERENDS, EJ
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 33 (02) : 87 - 113
[10] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
BERNARDI, F
[J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &

← 1 2 3 4 5 →