Analysis on Excitation of Molecules with I_h Symmetry : Frozen Orbital Analysis and General Rules

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著者

    • BABA Takeshi
    • Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University
    • IMAMURA Yutaka
    • Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University
    • OKAMOTO Munehiko
    • Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University
    • NAKAI Hiromi
    • Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University

抄録

A frozen-orbital analysis (FZOA) that has been proposed in order to analyze excitation between degenerate orbitals is applied to molecules with <I>I<SUB>h</SUB></I> symmetry such as (B<SUB>12</SUB>H<SUB>12</SUB>)<SUP>2−</SUP> and C<SUB>60</SUB>. In the FZOA approach, the ordering and the energy splittings of the excited states involving degenerate orbitals can be understood through a simple and intuitive picture. FZOA results for molecules with <I>I<SUB>h</SUB></I> symmetry also reveal that two general rules hold: (i) The highest transition among transitions between degenerate orbitals is dipole-allowed; (ii) The excitation energy of the highest transition is larger than those of the other transitions.

収録刊行物

  • Chemistry letters  

    Chemistry letters 37(3), 322-323, 2008-03-05 

    The Chemical Society of Japan

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各種コード

  • NII論文ID(NAID)
    10021078641
  • NII書誌ID(NCID)
    AA00603318
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    03667022
  • データ提供元
    CJP書誌  J-STAGE 
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