Theoretical Analysis of the Effects of Hydrogenation in Hydrocarbons: Accurate SCF MO Wavefunctions for C2H2, C2H4, and C2H6

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Abstract
A close relationship between the hydrocarbon molecule series acetylene to ethane and the homonuclear diatomic molecules N2 to F2 is demonstrated by means of accurate SCF calculations for each of these systems and C2. This fact enables one to analyze changes in corresponding orbital energies between members of the hydrocarbon series and C2 concisely in terms of three well‐defined effects: changes in CC bond lengths, selective participation of hydrogen AO's in the hydrocarbon MO's, and a nonbonded interaction due to electron withdrawal from hydrogen atoms. This analysis, in turn, makes it possible to explain changes in minimum ionization potential in the hydrocarbon series and the relationship between bond lengths and binding energies between members of both series.