The Effects of Doubly-excited Configurations in the P-P-P-CI Calculation
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概要
- 論文の詳細を見る
The effects of doubly-excited configurations, especially of the χ<SUB>k1</SUB><SUP>mn</SUP> type, on the results of P-P-P-CI calculations of unsaturated compounds have been discussed by comparing the results obtained by three different types of CI treatment. The calculations of the pi-electronic total energies of ground states, the electronic transition energies, the oscillator strengths, and the pi-electronic densities of sixteen molecules were performed. The core resonance integrals and electronic repulsion integrals were readjusted so that the transition energies, obtained by CI calculations considering all the singly- and doubly-excited configurations, might coincided with the experimental results. From the results of these calculations, it is found that χ<SUB>k1</SUB><SUP>mn</SUP>-type configurations play an important role in CI calculation.
- 公益社団法人 日本化学会の論文
著者
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Miyazaki Tomoo
Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University
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Shinoda Hiroyuki
Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University
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Tatematsu Hidenobu
Department of Applied Chemistry, Faculty of Science and Engineering, Waseda University
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