Interpretation of Photoelectron Spectra of Halomethanes
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概要
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Theoretical studies of the electronic structure of chloromethanes (CH<SUB>4−<I>n</I></SUB>Cl<I><SUB>n</SUB></I>, where <I>n</I>=1∼4) were carried out by the CNDO/2 method. The resulting Koopmans' theorem ionization energies were generally in good agreement with the experimental data available, and somewhat different assignments from those previously reported were obtained for the nonbonding orbitals. A "sum rule" was employed for interpreting the photoelectron bands of three series of di- and poly-halomethanes (chloro-, bromo-, and iodo-methanes) in terms of some localized molecular orbitals. Reasonable assignments were derived for the photoelectron spectra of all these halomethanes and the resulting assignments for the chloromethanes were in good accord with those obtained from the CNDO/2 calculation.
- 公益社団法人 日本化学会の論文
著者
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Katsumata Shunji
Physical Chemistry Laboratory Institute Of Applied Electricity Hokkaido University
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Kimura Katsumi
Physical Chemistry Laboratory Institute Of Applied Electricity Hokkaido University
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