The electronic structures of linear dicyano complexes.
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概要
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Molecular orbital (MO) calculations in the discrete variational Xα (DV-Xα) scheme have been made on linear dicyano complexes, [Ag(CN)<SUB>2</SUB>]<SUP>−</SUP>, [Au(CN)<SUB>2</SUB>]<SUP>−</SUP>, and [Hg(CN)<SUB>2</SUB>], to clarify their electronic structures. The valence X-ray photoelectron spectra (XPS) for these compounds are also reported. The calculated energy levels are consistent with the XPS results. The relative magnitudes of the bond overlap populations show a good correlation with those of the force constants obtained from infrared data. The calculated MO features show that the mixing of the metal (<I>n</I>+1)s orbital is important in stabilizing the linear L–M–L bonds, especially in the partial cancellation of the antibonding character of the σ<SUB>g</SUB>-type highest occupied molecular orbital.
- 公益社団法人 日本化学会の論文
著者
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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Yamatera Hideo
Department of Chemistry, Faculty of Science, Nagoya University
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Sano Mitsuru
Laboratory of Inorganic Chemistry, Faculty of General Education, Nagoya University
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Sano Mitsuru
Laboratory of Inorganic Chemistry, College of General Education, Nagoya University
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