Modified INDO calculations of the electronic structure of transition metal carbonyl compounds.
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概要
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An INDO molecular-orbital method developed for the treatment of systems involving 3d orbitals have been applied to transition metal carbonyl complexes Ni(CO)<SUB>4</SUB>, Cr(CO)<SUB>6</SUB>, and Fe(CO)<SUB>3</SUB>(butadiene). The Koopmanstheorem values of ionization potentials are found to be in excellent agreement with the observed photoelectronspectroscopic data, except for the cases where a considerable reorganization in electronic distribution accompanies the ionization process. The INDO molecular orbital functions compare well with those reported on the basis of <I>ab initio</I> calculations.
- 公益社団法人 日本化学会の論文
著者
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Tatsumi Kazuyuki
Department Of Chemistry Graduate School Of Science And Research Center For Materials Science Nagoya
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Fueno Takayuki
Department of Synthetic Chemistry Kyoto University
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