Energetics and zero-field-splitting in triplet states of C70

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Abstract

Triplet excited states of the C70 molecule possessing D5h symmetry are described by a specific semiempirical one-electronper-site model. The geometries for each state are optimized. Jahn-Teller distortions are evaluated when the corresponding vertical excitations are degenerate. Zero-field-splitting (ZFS) parameters are computed.

Original languageEnglish
Pages (from-to)293-300
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume398-399
DOIs
Publication statusPublished - Jun 30 1997

Keywords

  • C
  • Fullerenes
  • Jahn-Teller distortion
  • Triplet states
  • Zero-field splitting

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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