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

G. Fogarasi, P. Szalay, Phillip P. Liescheski, James E. Boggs, Péter Pulay

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

The geometry and complete harmonic force field for the all-trans form of 1,3,5-hexatriene have been determined from ab initio Hartree-Fock calculations. To account for systematic errors, the theoretical force field was scaled by empirical factors taken over fixed from butadiene. The scaled quantum mechanical (SQM) force field obtained this way reproduces the fundamental vibrational frequencies of hexatriene within 20 cm-1 in most cases, which gives a good basis for analyzing the spectral assignment. In the light of a slight discrepancy between theory and experiment for the CC stretching frequencies and bond lengths, the question of how different the two kinds of double bonds in hexatriene are is raised.

Original languageEnglish
Pages (from-to)341-354
Number of pages14
JournalJournal of Molecular Structure: THEOCHEM
Volume151
Issue numberC
DOIs
Publication statusPublished - 1987

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Systematic errors
Bond length
Vibrational spectra
Butadiene
field theory (physics)
Stretching
Geometry
Experiments
butadiene
systematic errors
harmonics
geometry
1,3-butadiene
1,3,5-hexatriene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene. / Fogarasi, G.; Szalay, P.; Liescheski, Phillip P.; Boggs, James E.; Pulay, Péter.

In: Journal of Molecular Structure: THEOCHEM, Vol. 151, No. C, 1987, p. 341-354.

Research output: Contribution to journalArticle

Fogarasi, G. ; Szalay, P. ; Liescheski, Phillip P. ; Boggs, James E. ; Pulay, Péter. / Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene. In: Journal of Molecular Structure: THEOCHEM. 1987 ; Vol. 151, No. C. pp. 341-354.
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