Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticle

Abstract

The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

Original languageEnglish
Pages (from-to)240-246
Number of pages7
JournalChemical Physics Letters
Volume110
Issue number3
DOIs
Publication statusPublished - 28 Sep 1984

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Theoretical characterization of the trifluoromethoxy radical. / Francisco, J. S.; Williams, I. H.

In: Chemical Physics Letters, Vol. 110, No. 3, 28.09.1984, p. 240-246.

Research output: Contribution to journalArticle

@article{529f43d4c69c4a619b6f0ada3c3fcee6,
title = "Theoretical characterization of the trifluoromethoxy radical",
abstract = "The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.",
author = "Francisco, {J. S.} and Williams, {I. H.}",
year = "1984",
month = "9",
day = "28",
doi = "10.1016/0009-2614(84)85221-5",
language = "English",
volume = "110",
pages = "240--246",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Theoretical characterization of the trifluoromethoxy radical

AU - Francisco, J. S.

AU - Williams, I. H.

PY - 1984/9/28

Y1 - 1984/9/28

N2 - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

AB - The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

UR - http://www.scopus.com/inward/record.url?scp=0001185269&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(84)85221-5

DO - 10.1016/0009-2614(84)85221-5

M3 - Article

VL - 110

SP - 240

EP - 246

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -