On the Effects of Doubly Excited Configurations in Semi-Empirical Molecular Orbital Calculations on Non-Alternant Hydrocarbons

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概要

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• Effects of inclusion of doubly excited configurations in semi-empirical SCF-CI calculations are studied for the π-electrons of the four non-alternant hydrocarbons, fulvene, heptafulvene, vinylfulvene, and fulvalene. Transition energies to lower excited states are little affected by inclusion of doubly excited configurations. However, oscillator strengths change substantially and a good agreement with experiment is obtained. Dipole moments of ground states are affected by about 20%.

• 公益社団法人 日本化学会の論文

著者

• Kashiwagi Hiroshi

  Department of Chemistry, Faculty of Science, Hokkaido University

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• On the Effects of Doubly Excited Configurations in Semi-Empirical Molecular Orbital Calculations on Non-Alternant Hydrocarbons

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