Ab initio prediction of vibrational spectra: a database approach

Peter Pulay, G. Fogarasi, Xuefeng Zhou, Patterson W. Taylor

Research output: Contribution to journalArticle

Abstract

Efforts to develop a database of quadratic force fields for organic molecules are described. The database is based on systematic ab initio calculations, scaled to reproduce the experimentally observed frequencies. The choice of the theoretical method, the basis sets, geometries, internal coordinates and the scaling procedure are discussed. A key point in the procedure is the automatic generation of the internal valence coordinates. This is also very advantageous for geometry optimization. The database should permit the prediction of vibrational frequencies for most organic molecules to 10-20 cm-1, together with semiquantitative intensities. The accuracy is sufficient to identify unknown compounds from a list of reasonable candidates.

Original languageEnglish
Pages (from-to)159-165
Number of pages7
JournalAnalytica Chimica Acta
Volume240
Issue number2
Publication statusPublished - 1990

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Vibrational spectra
Databases
prediction
geometry
Molecules
Geometry

Keywords

  • Ab initio prediction
  • Vibrational spectra

ASJC Scopus subject areas

  • Environmental Chemistry
  • Spectroscopy
  • Analytical Chemistry
  • Biochemistry

Cite this

Ab initio prediction of vibrational spectra : a database approach. / Pulay, Peter; Fogarasi, G.; Zhou, Xuefeng; Taylor, Patterson W.

In: Analytica Chimica Acta, Vol. 240, No. 2, 1990, p. 159-165.

Research output: Contribution to journalArticle

Pulay, P, Fogarasi, G, Zhou, X & Taylor, PW 1990, 'Ab initio prediction of vibrational spectra: a database approach', Analytica Chimica Acta, vol. 240, no. 2, pp. 159-165.
Pulay, Peter ; Fogarasi, G. ; Zhou, Xuefeng ; Taylor, Patterson W. / Ab initio prediction of vibrational spectra : a database approach. In: Analytica Chimica Acta. 1990 ; Vol. 240, No. 2. pp. 159-165.
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