LONG-RANGE SUPEREXCHANGE INTERACTION IN COPPER(II)-DIMERS - A QUANTUM-MECHANICAL CALCULATION

被引：13

作者：

ERASMUS, C ^{[1
]}

HAASE, W ^{[1
]}

机构：

[1] TH DARMSTADT,INST PHYS CHEM,D-64287 DARMSTADT,GERMANY

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1994年 / 50卷 / 13期

关键词：

D O I：

10.1016/0584-8539(93)E0032-R

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Self consistent field-Moller-Plesset (SCF-MP) calculations have been performed to reproduce the experimentally observable exchange interaction J as a function of long distances in Cu-dimers. Four models with different extended bridging ligands were chosen to cover a Cu(II)-Cu(II) separation of ca. 7.0-11.0 Angstrom. The calculated J values fit the limiting function of R. E. COFFMAN and G. R. BUETTNER (J. Phys. Chem. 18, 2387 (1979)] very well, Nevertheless the tendency of the J values was discussed rather than their absolute values. The reasons for the relatively strong measured exchange interaction of 2J= - 140 cm(-1) for H = -2J(12)S(1)S(2) for the same terephthalato-bridged Cu(II)-Cu(II) dimers with a Cu-Cu separation of 11.25 Angstrom were discussed.

引用

页码：2189 / 2195

页数：7

共 23 条

[1]

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[2] DIRECT THEORETICAL ABINITIO CALCULATIONS IN EXCHANGE COUPLED COPPER (II) DIMERS - INFLUENCE OF STRUCTURAL AND CHEMICAL-PARAMETERS IN MODELED COPPER DIMERS [J].