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Calculation of transition metal compounds using an extension of the CNDO formalism. II. Metal to metal bonding in binuclear transition metal compounds

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Freund, Hans Joachim ; Dick, Bernhard ; Hohlneicher, Georg
Date of publication of this fulltext: 05 Aug 2009 13:50


A recently developed extension of the CNDO-method (Freund and Hohlneicher, 1979) is used to study the electronic structure of a no. of binuclear transition metal carbonyls and carboxylates with 4-fold or quasi-4-fold symmetry. The results are compared to those available from nonempirical calcns. Special attention is paid to the nature of the metal-metal bond. Connections with qual. ...


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