On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule

I. László, L. Udvardi

Research output: Contribution to journalArticle

95 Citations (Scopus)

Abstract

The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral C60 molecule. We have found that only the one-electron transitions to T1u symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Using a bond-order-bond-length relation in SCF iteration connected to the PPP method, we have obtained two kinds of bond lengths r1 = 1.439 Å and r2 = 1.398 Å, which correspond to the edges of the regular pentagon and the edge of a hexagon not lying on a pentagon.

Original languageEnglish
Pages (from-to)418-422
Number of pages5
JournalChemical Physics Letters
Volume136
Issue number5
DOIs
Publication statusPublished - May 15 1987

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Bond length
Molecules
hexagons
electron transitions
Molecular orbitals
Electron transitions
oscillator strengths
iteration
self consistent fields
molecules
molecular orbitals
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule. / László, I.; Udvardi, L.

In: Chemical Physics Letters, Vol. 136, No. 5, 15.05.1987, p. 418-422.

Research output: Contribution to journalArticle

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