Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13

Fiona Sim, Dennis R. Salahub, Steven Chin, Michel Dupuis

Research output: Contribution to journalArticle

104 Citations (Scopus)

Abstract

The electronic structure of the allyl radical C3 H5 and the polyene radicals C5 H7, C7 H 9, C9H11, and C11H13 have been calculated using the linear combination of Gaussian-type orbitals-local spin density method. In contrast to the results obtained using the Hartree-Fock model, which show large errors, the geometries are in excellent agreement with multiconfiguration self-consistent-field calculations and with experiment. LSD yields a C2v symmetry for the allyl radical, while the polyenes C5H7 to C11H13 have C-C bonds alternating between single and double bonds. The harmonic vibrational frequencies were calculated for the allyl radical and C5H7 (the 1,4-pentadienyl radical). The unscaled vibrational frequencies calculated for the allyl radical are in excellent agreement with experiment.

Original languageEnglish
Pages (from-to)4317-4326
Number of pages10
JournalJournal of Chemical Physics
Volume95
Issue number6
Publication statusPublished - 1991

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Polyenes
Vibrational spectra
Density functional theory
Lysergic Acid Diethylamide
Electronic structure
Experiments
Geometry
self consistent fields
electronic structure
harmonics
orbitals
symmetry
geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Gaussian density functional calculations on the allyl and polyene radicals : C3H5 to C11H13. / Sim, Fiona; Salahub, Dennis R.; Chin, Steven; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 95, No. 6, 1991, p. 4317-4326.

Research output: Contribution to journalArticle

Sim, Fiona ; Salahub, Dennis R. ; Chin, Steven ; Dupuis, Michel. / Gaussian density functional calculations on the allyl and polyene radicals : C3H5 to C11H13. In: Journal of Chemical Physics. 1991 ; Vol. 95, No. 6. pp. 4317-4326.
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