✦ LIBER ✦

Ab initio prediction of vibrational spectra: A database approach

✍ Scribed by Peter Pulay; Geza Fogarasi; Xuefeng Zhou; Patterson W. Taylor

Book ID: 103956667
Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 600 KB
Volume: 1
Category: Article
ISSN: 0924-2031
DOI: 10.1016/0924-2031(90)80030-8

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✦ Synopsis

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 lo-20 cm-', together with semiquantitative intensities. The accuracy is sufficient to identify unknown compounds from a list of reasonable candidates.

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