Linear combination of hybrid orbitals: Acyclic alkanes

A LCHO SCF-CI semiempirical scheme is formulated for compounds of carbon and hydrogen, and far-UV transition energies computed for a number of acyclic alkanes. The type of spectral bands (CH CH*, etc.) and symmetries of subbands are assigned, and their dependence on conformation and branching discussed. It is argued that, for pentanes and higher alkanes, spectral quantities can be estimated from data on the lower alkanes.Multi-Conformational Compounds, part X. For part IX, see Ref. 1].