THE PERFORMANCE OF DENSITY-FUNCTIONAL HARTREE-FOCK HYBRID METHODS - THE BONDING IN CATIONIC FIRST-ROW TRANSITION-METAL METHYLENE COMPLEXES

被引：121

作者：

HOLTHAUSEN, MC

MOHR, M

KOCH, W

机构：

[1] Institut für Organische Chemie, Technische Universität Berlin, D-10623 Berlin

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 240卷 / 04期

关键词：

D O I：

10.1016/0009-2614(95)00535-C

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：

Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH(2)(+) of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess the reliability of such hybrid methods as a practical tool in organometallic chemistry.

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页码：245 / 252

页数：8

相关论文

共 39 条

[1]

ARMENTROUT PB, ORGANOMETALLIC ION C

[2] VALIDATION OF SELF-CONSISTENT HYBRID APPROACHES FOR THE STUDY OF TRANSITION-METAL COMPLEXES - NICO AND CUCO AS CASE-STUDIES [J].

BARONE, V .

CHEMICAL PHYSICS LETTERS, 1995, 233 (1-2) :129-133

[3] INCLUSION OF HARTREE-FOCK EXCHANGE IN THE DENSITY-FUNCTIONAL APPROACH - BENCHMARK COMPUTATIONS FOR DIATOMIC-MOLECULES CONTAINING H, B, C, N, O, AND F ATOMS [J].

BARONE, V .

CHEMICAL PHYSICS LETTERS, 1994, 226 (3-4) :392-398

[4] THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES [J].

BARONE, V ;

ADAMO, C .

CHEMICAL PHYSICS LETTERS, 1994, 224 (5-6) :432-438

[5] THEORETICAL-STUDY OF THE BONDING OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL POSITIVE-IONS TO METHYLENE [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H ;

SHEEHY, JA ;

LANGHOFF, SR ;

ROSI, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (17) :6969-6973

[6] CR-2 REVISITED [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1994, 231 (2-3) :277-282

[7] THEORETICAL-STUDIES OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL METHYLS AND THEIR POSITIVE-IONS [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

BARNES, LA .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2399-2411

[8] A COMPARISON OF THE COUPLED CLUSTER AND INTERNALLY CONTRACTED AVERAGED COUPLED-PAIR-FUNCTIONAL LEVELS OF THEORY FOR THE CALCULATION OF THE MCH2+ BINDING-ENERGIES FOR M=SC TO CU [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H ;

SCUSERIA, GE .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (10) :7471-7473

[9] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[10] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

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