Theoretical Studies of one Dimensional Tetranuclear Transition Metal Systems and their Clusters

Masamichi Nishino Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Kazushi Mashima Department of Chemistry, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560, Japan

Sadamu Takeda Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan; Institute for Molecular Science, Myodaiji, Okazaki, 444, Japan

Mitsuhiro Tanaka Department of Chemistry, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560, Japan

Wasuke Mori Department of Chemistry, Faculty of Science, Kanagawa University, Hiratsuka, Kanagawa, 259-12, Japan

Kazuhide Tani Department of Chemistry, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560, Japan

Akira Nakamura Department of Macromolecular Science, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Kizashi Yamaguchi Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560, Japan

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Abstract

As a continuation of previous UHF calculations, the complete active space (CAS) configuration interaction (CI) calculations by use of their natural orbitals (UNO) were carried out for the linear tetranuclear systems, i.e., M₁Cr(II)Cr(II)M₁ (M₁ = Ni(II) or Ni(0)), to elucidate the nature of the d-d conjugated bonds. The energy levels for the ground and excited high-spin states of these species were also calculated by' UNO CASCI to estimate the effective exchange integrals in the Heisenberg model.

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Theoretical Studies of one Dimensional Tetranuclear Transition Metal Systems and their Clusters

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