✦ LIBER ✦
Theoretical characterisation of the lowest n→π* electronic state of CF2O. Is it planar or non-planar?
✍ Scribed by Joseph S. Francisco; Zhuang-jie Li; Michael R. Hand; Ian H. Williams
- Book ID
- 103033086
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 577 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF,O have been computed by ab initio methods (PMP4( SDTQ) and QCISD(T) with a 6-311 +G(2d) basis and full-valence CASSCFwith a 6-31ff basis), showing this '(n, R*) state to be non-planar and to lie 111 kcal mol-' above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.