Modified CNDO 2 Calculations of Ionization Potentials for Some Unsaturated Hydrocarbons
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概要
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The orbital energies of several unsaturated hydrocarbon molecules have been calculated using a modified CNDO/2 method, with the electron repulsion integrals evaluated from Klopman's formula and the σ–π separation factor proposed by Tinland and Jaffé. The empirical parameters are determined to reproduce the observed ionization potentials for ethylene and benzene <I>via</I> Koopmans' theorem. The results are shown to agree well with the available experimental ionization potentials and with the assignments of the photoelection spectra.
- 公益社団法人 日本化学会の論文
著者
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Harada Yoshiya
The Institute for Solid State Physics The University of Tokyo
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Hirooka Tomohiko
The Institute for Solid State Physics, The University of Tokyo
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Ohno Koichi
College of General Education, The University of Tokyo
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Harada Yoshiya
The Institute for Solid State Physics, The University of Tokyo
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Inokuchi Hiroo
The Institute for Molecular Science
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