Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane

Erzsébet Mátrai, Pál Császár, G. Fogarasi, Miklós Gál

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Abstract

The complete harmonic force field of cyclohexane has been calculated ab initio, using the split valence 4-21 Gaussian basis set. To account for systematic errors, the ab initio force constants were scaled empirically. Altogether seven scale factors were used in this procedure, whose values were mainly based on previous results on cyclobutane. The scaled quantum mechanical (SQM) force field obtained this way reproduces the fundamental frequencies of cyclohexane and several of its isotopomers with mean deviations of below 10 cm-1. The results are in excellent overall agreement with and support previous assignments and only a few minor modifications and additions are suggested.

Original languageEnglish
Pages (from-to)425-433
Number of pages9
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume41
Issue number3
DOIs
Publication statusPublished - 1985

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Cyclohexane
Systematic errors

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Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane. / Mátrai, Erzsébet; Császár, Pál; Fogarasi, G.; Gál, Miklós.

In: Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 41, No. 3, 1985, p. 425-433.

Research output: Contribution to journalArticle

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