Applications of a simple molecular wavefunction. Part 8.—FSGO calculations on C2 hydrocarbon radicals and cations

Abstract

FSGO calculations are reported on the vinyl radical and cation, ethylene cation, ethyl radical and ethane cation. Geometries are in good agreement with others made using more extended basis sets. C₂H⁺₄ is found to have a slightly skewed structure, whereas both the vinyl and ethyl radicals take on classical geometries. Trends in structural parameters are followed correctly. Six basic structures of C₂H⁺₆ have been investigated. The lowest energy form has C_3v symmetry, and is a tightly bound complex of CH₃ with CH⁺₃. The observed photoelectron spectrum is interpreted in terms of the calculations.