Analysis on excitation of molecules with Ih symmetry: Frozen orbital analysis and general rules

Takeshi Baba, Yutaka Imamura, Munehiko Okamoto, Hiromi Nakai

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A frozen-orbital analysis (FZOA) that has been proposed in order to analyze excitation between degenerate orbitals is applied to molecules with I h, 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.

Original languageEnglish
Pages (from-to)322-323
Number of pages2
JournalChemistry Letters
Volume37
Issue number3
DOIs
Publication statusPublished - 2008 Mar 5

ASJC Scopus subject areas

  • Chemistry(all)

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