Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?

Joseph S. Francisco, Zhuang jie Li, Michael R. Hand, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.

Original languageEnglish
Pages (from-to)591-597
Number of pages7
JournalChemical Physics Letters
Volume214
Issue number6
DOIs
Publication statusPublished - 19 Nov 1993

ASJC Scopus subject areas

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

Cite this

Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar? / Francisco, Joseph S.; Li, Zhuang jie; Hand, Michael R.; Williams, Ian H.

In: Chemical Physics Letters, Vol. 214, No. 6, 19.11.1993, p. 591-597.

Research output: Contribution to journalArticle

Francisco, Joseph S. ; Li, Zhuang jie ; Hand, Michael R. ; Williams, Ian H. / Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?. In: Chemical Physics Letters. 1993 ; Vol. 214, No. 6. pp. 591-597.
@article{3bc1d63f42004ae0a332a074dd190f64,
title = "Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?",
abstract = "Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.",
author = "Francisco, {Joseph S.} and Li, {Zhuang jie} and Hand, {Michael R.} and Williams, {Ian H.}",
year = "1993",
month = "11",
day = "19",
doi = "10.1016/0009-2614(93)85688-K",
language = "English",
volume = "214",
pages = "591--597",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

}

TY - JOUR

T1 - Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?

AU - Francisco, Joseph S.

AU - Li, Zhuang jie

AU - Hand, Michael R.

AU - Williams, Ian H.

PY - 1993/11/19

Y1 - 1993/11/19

N2 - Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.

AB - Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.

UR - http://www.scopus.com/inward/record.url?scp=0001420090&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)85688-K

DO - 10.1016/0009-2614(93)85688-K

M3 - Article

VL - 214

SP - 591

EP - 597

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -