ABINITIO SCF+CI DIRECT CALCULATION OF THE EXCHANGE INTERACTION IN AROMATIC N-OXIDE BRIDGED COPPER(II) DIMERS - COMPARISON OF THE STRUCTURAL PARAMETERS EFFECTS ON MODELED AND REAL GEOMETRIES

被引：16

作者：

NEPVEU, F

HAASE, W

ASTHEIMER, H

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1986年 / 82卷

关键词：

D O I：

10.1039/f29868200551

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：551 / 565

页数：15

共 34 条

[1]

ASTHEIMER H, UNPUB J CHEM PHYS

[2]

ASTHEIMER H, 300 GAUSSIAN PRIMITI

[3]

Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225

[4] ABINITIO DIRECT CALCULATION OF THE SINGLET-TRIPLET SPLITTING IN A MU-OXALATO COPPER(II) BINUCLEAR COMPLEX [J].

CHARLOT, MF ;

VERDAGUER, M ;

JOURNAUX, Y ;

DELOTH, P ;

DAUDEY, JP .

INORGANIC CHEMISTRY, 1984, 23 (23) :3802-3808

[5]

Daudey J.P., 1985, MAGNETO STRUCTURAL C

[6]

DAUDEY JP, COMMUNICATION

[7] DIRECT THEORETICAL ABINITIO CALCULATIONS IN EXCHANGE COUPLED COPPER(II) DIMERS - INFLUENCE OF THE CHOICE OF THE ATOMIC BASIS SET ON THE SINGLET TRIPLET SPLITTING IN MODELED AND REAL COPPER DIMERS [J].

DELOTH, P ;

DAUDEY, JP ;

ASTHEIMER, H ;

WALZ, L ;

HAASE, W .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (11) :5048-5052

[8] ABINITIO DIRECT CALCULATION OF THE SINGLET-TRIPLET SEPARATION IN CUPRIC ACETATE HYDRATE DIMER [J].

DELOTH, P ;

CASSOUX, P ;

DAUDEY, JP ;

MALRIEU, JP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (14) :4007-4016

[9]

Doedens R.J., 1976, PROG, V21, P209

[10]

DUPUIS M, QCPE338

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