LOCAL SPIN-DENSITY FUNCTIONAL-ANALYSIS OF EXCHANGE AND CORRELATION-EFFECTS ON SOME 1ST ROW DIATOMIC-MOLECULES

被引：20

作者：

KEMISTER, G

NORDHOLM, S

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 83卷 / 10期

关键词：

D O I：

10.1063/1.449728

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

页码：5163 / 5173

页数：11

共 28 条

[21] STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .22. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK TYPE DENSITY AND ITS APPLICATION TO HOMONUCLEAR DIATOMIC-MOLECULES OF SECOND ROW ATOMS
LIE, GC
CLEMENTI, E
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04): : 1288 - 1296
[22] ANALYSIS OF INTRA-ATOMIC CORRELATION-EFFECTS ON THE 1ST ORDER INTERACTION ENERGY BETWEEN HE ATOMS
CHALASINSKI, G
VANSMAALEN, S
VANDUIJNEVELDT, FB
MOLECULAR PHYSICS, 1982, 45 (05) : 1113 - 1124
[23] PARAMETERIZED LOCAL SPIN-DENSITY EXCHANGE-CORRELATION ENERGIES AND POTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS .1. ZERO TEMPERATURE FORMALISM
MACLAREN, JM
CLOUGHERTY, DP
MCHENRY, ME
DONOVAN, MM
COMPUTER PHYSICS COMMUNICATIONS, 1991, 66 (2-3) : 383 - 391
[24] ELECTRIC-FIELD EFFECTS ON THE MAGNETIC SHIELDING OF 1ST AND 2ND ROW NUCLEI IN SOME SIMPLE MOLECULES
GRAYSON, M
RAYNES, WT
CHEMICAL PHYSICS LETTERS, 1993, 214 (05) : 473 - 480
[25] MRD-CI POTENTIAL SURFACES USING BALANCED BASIS-SETS .6. CORRELATION OF BOND ORDER WITH BOND FUNCTION COMPOSITION FOR 1ST-ROW DIATOMIC-MOLECULES
BARCLAY, VJ
WRIGHT, JS
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (06) : 690 - 696
[26] INTRA-SHELL AND INTERSHELL CORRELATION-EFFECTS IN LI-LIKE IONS - AN ANALYSIS OF THE 1ST EXCITED-STATE
ALBAYATI, KH
BANYARD, KE
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (03) : 465 - 473
[27] FUNCTIONAL-ANALYSIS OF REGULATORY REGIONS UPSTREAM AND IN THE 1ST INTRON OF THE ESTROGEN-RESPONSIVE CHICKEN VERY LOW-DENSITY APOLIPOPROTEIN-II GENE
BERKOWITZ, EA
EVANS, MI
JOURNAL OF BIOLOGICAL CHEMISTRY, 1992, 267 (10) : 7134 - 7138
[28] COMPARISON OF LOCAL DENSITY FUNCTIONAL HARTREE-FOCK AND CONFIGURATION-INTERACTION IN THE STO-3G ORBITAL BASIS FOR SOME 1ST-ROW DIATOMICS
GRIMLEY, TB
BHASU, VCJ
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1983, 16 (07) : 1125 - 1131

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