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

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