Sum Rule Consideration of Molecular Photoelectron Spectra. Substituted Ethylenes

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  • Tomoko Yamazaki
    Physical Chemistry Laboratory, Institute of Applied Electricity, Hokkaido University
  • Katsumi Kimura
    Physical Chemistry Laboratory, Institute of Applied Electricity, Hokkaido University

説明

<jats:title>Abstract</jats:title> <jats:p>The ionization-energy sum rule previously proposed has been applied to photoelectron spectra of three series of chloro-, bromo-, and methyl-substituted ethylenes C2H4−mXm (m=1 and 2; X=Cl, Br, and CH3) in the He(I) region. The total sums of ionization energies were obtained in the p-type region and the partial sums of ionization energies were interpreted in terms of in-plane and out-of-plane molecular orbitals. The following conclusions have been deduced: (1) The experimental total and partial sums are almost constant in the cis-, trans-, and iso-di-substituted ethylenes. (2) The experimental total and partial sums linearly increase with increasing number of the substituents, the slopes leading to useful informations about orbital energies. (3) Such linear relationships are supported by CNDO/2 and MINDO/2 calculations. (4) The experimental total and partial sums are approximately reproduced in terms of several appropriate Iocalized-molecular-orbital energies based on the photoelectron data of simplest molecules.</jats:p>

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