Analysis on Excitation of Molecules with <i>Ih</i> Symmetry: Frozen Orbital Analysis and General Rules

• Takeshi Baba

  Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University

• Yutaka Imamura

  Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University

• Munehiko Okamoto

  Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University

• Hiromi Nakai

  Department of Chemistry and Biochemistry, School of Advanced Science of Engineering, Waseda University

Abstract

A frozen-orbital analysis (FZOA) that has been proposed in order to analyze excitation between degenerate orbitals is applied to molecules with Ih symmetry such as (B12H12)2− and C60. 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 Ih 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.

Journal

• Chemistry Letters

  Chemistry Letters 37 (3), 322-323, 2008-02-16

  Oxford University Press (OUP)

Keywords

• General Chemistry

Details

• CRID: 1360002219111128704
• NII Article ID: 10021078641
• NII Book ID: AA00603318
• DOI: 10.1246/cl.2008.322
• ISSN: 13480715
• ISSN: 03667022
• Web Site: https://academic.oup.com/chemlett/article-pdf/37/3/322/55597382/cl.2008.322.pdf
• Data Source:
  • Crossref
  • CiNii Articles