Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex

Hiroshi SAKIYAMA; Masato OSHIMA; Satoshi SUZUKI; Yuzo NISHIDA

doi:10.2477/jccj.H2029

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Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex

Hiroshi SAKIYAMA, Masato OSHIMA, Satoshi SUZUKI, Yuzo NISHIDA

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Keywords: Structural optimization, Dinuclear nickel(II) complex, Ab initio, DFT, Semi-empirical, Magnetic property

JOURNAL FREE ACCESS

2009 Volume 8 Issue 2 Pages 87-92

DOI https://doi.org/10.2477/jccj.H2029

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Abstract

The molecular structure of a dinuclear nickel(II) complex was optimized by several computational methods, including ab initio, DFT, and semi-empirical methods. The computed structures were compared with crystallographically obtained structures. All the DFT methods reproduced the crystal structures well, and the B3LYP and LC-BLYP methods were better than the others. None of the semi-empirical methods gave a reasonable structure. All the reasonable structures were obtained by assuming the quintet state, which was consistent with the ferromagnetic exchange interaction.

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