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Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation

1971; American Institute of Physics; Volume: 55; Issue: 8 Linguagem: Inglês

10.1063/1.1676669

1520-9032

Alan C. Hopkinson, Keith Yates, Imre G. Csizmadia,

Catalysis and Oxidation Reactions

Nonempirical LCAO MO SCF calculations using Gaussian-type functions have been used to predict the geometries of acetylene, vinylidene carbene, π-protonated acetylene, and the vinyl cation. The computed geometry and molecular ionization potential of acetylene give good agreement with experimental data. The vinyl cation is predicted to be more stable than π-protonated acetylene by about 18 kcal/mole.