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 journalArticlepeer-review


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
Issue number6
Publication statusPublished - 19 Nov 1993

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Theoretical characterisation of the lowest n→π<sup>*</sup> electronic state of CF<sub>2</sub>O. Is it planar or non-planar?'. Together they form a unique fingerprint.

Cite this