The acetyl cation and its geometrical isomers
- 15 November 1975
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (10) , 4317-4328
- https://doi.org/10.1063/1.431148
Abstract
Ab initio self‐consistent‐field (SCF) calculations are reported on the acetyl cation (CH3CO+) and three of its possible geometrical isomers. The wavefunctions are discussed in terms of Mulliken populations and simple valence bond arguments. The energies of the low‐lying electronic states of CH3CO+ are estimated and compared with those of CO. The similarities and differences are explained in terms of simple chemical arguments. Finally an accurate two configuration wavefunction for the CH3CO+ fragmentation is presented, showing unambiguously the dissciation products to be the expected ones, CH3+ and CO.Keywords
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