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

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

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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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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