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6254931 
Journal Article 
Ab initio study of Σ and Π electronic states of carbonyl radical cations 
Kikichi, O; Morihashi, K; Nakano, T 
1992 
1 
Journal of Molecular Structure: Theochem
ISSN: 0166-1280
EISSN: 1872-7999 
253 
C 
161-166 
The Σ and Π states of radical cations of formaldehyde (1), acetaldehyde (2), s-trans-acrolein (3), s-cis-acrolein (4) and cyclopentadienone (5) were examined by ab initio calculations with the MIDI-4 basis set. It was found that the Σ state is more stable than the Π state for the cation radicals 1–4, and the breakdown of Koopmans' theorem for the ionization of acrolein was confirmed.