ABINITIO CALCULATION OF THE MAGNETIC EXCHANGE INTERACTIONS IN (MU-OXO)DIIRON(III) SYSTEMS USING A BROKEN SYMMETRY WAVE-FUNCTION

被引：57

作者：

HART, JR

RAPPE, AK

GORUN, SM

UPTON, TH

机构：

[1] COLORADO STATE UNIV,DEPT CHEM,FT COLLINS,CO 80523

[2] EXXON RES & ENGN CO,CORP RES LAB,ANNANDALE,NJ 08801

[3] EXXON RES & ENGN CO,DIV PROD RES,ANNANDALE,NJ 08801

来源：

INORGANIC CHEMISTRY | 1992年 / 31卷 / 25期

关键词：

D O I：

10.1021/ic00051a017

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The results of broken symmetry ab initio unrestricted Hartree-Fock calculations are used to probe the angular and distance dependence of the magnetic coupling between a pair of iron centers bridged by an oxo ligand. The specific complex studied was Na2[Fe2OCl6]. We find the magnetic interaction to be sensitive to the Fe-O distance but rather insensitive to the Fe-O-Fe angle. Further, we calculate J, the Heisenberg coupling constant, to be -170.0 cm-1, when the Fe-0 distance is 1.75 angstrom.

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页码：5254 / 5259

页数：6

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