Am1 computed vibrations in two c60o structures

Zdenĕk Slanina, Jean Pierre François, Filip Uhlík, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Harmonic vibrational analysis for fully optimized C3and C2Vstructures of C60O has been performed with AM1 quantum-chemical method. The vibrational frequencies, their (partial) symmetry classification and IR intensities are reported, and their relationships to observations discussed.

Original languageEnglish (US)
Pages (from-to)1785-1796
Number of pages12
JournalSpectroscopy Letters
Volume26
Issue number9
DOIs
StatePublished - Nov 1 1993

Keywords

  • computations of
  • Fullerenes and their derivatives
  • vibrational spectra

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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