Force field and vibrational assignment for cyclobutane from a combination of ab initio calculations and experimental data

György Bánhegyi, Géza Fogarasi, Péter Pulay

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

The geometry, force constants and dipole moment derivatives for cyclobutane have been calculated ab initio at the Hartree-Fock level using a 4-21 Gaussian basis set and the gradient method. To account for systematic deviations, the calculated force constants are scaled first and the assignment of the fundamental frequencies of cyclobutane-d0 and -d8 is analysed. Besides some minor reassignments, the A1 rocking fundamentals are assigned to significantly higher frequencies than previously. The final refined force field is determined by optimizing the scale factors on the experimental frequencies.

Original languageEnglish
Pages (from-to)1-13
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume89
Issue number1-2
DOIs
Publication statusPublished - Sep 1982

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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