Vibrational analysis for short carbon chains with alternating and cumulenic structure

Jenő x. Kurti, Csaba Magyar, András Balázs, Péter Rajczy

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Calculations of the IR and Raman spectra of molecules containing linear carbon segments are reported. H-C 2n -H (n = 1, 2, 3, 4, 5) and H 2 -C 2n -H 2 (n = 1, 2, 3, 4, 5) were choosen to model the alternating and the cumulenic structures, respectively. Geometry optimization and force constant calculation were done on the ab initio Hartree-Fock level using Dunning's double-ζ basis set with polarization. The frequencies were scaled by Pulay's method. IR- and Raman-intensities were obtained by calculating dipole- and polarizability derivatives, respectively.

Original languageEnglish
Pages (from-to)1865-1866
Number of pages2
JournalSynthetic Metals
Volume71
Issue number1-3
DOIs
Publication statusPublished - Apr 1 1995

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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