The C1s core shake-up spectra of alkene molecules: An experimental and theoretical study

Abstract

The C1s core photoelectron spectra of a series of alkene molecules, ethene, propene, 1-butene, cis and trans 2-butene, 2-methyl-propene, and 1-pentene are discussed. The experimental spectra are assigned using intermediate neglect of differential overlap-configuration interaction (INDO-CI) calculations and comparative discussions. It is shown that hyperconjugation is a useful concept in the assignment of the transitions. INDO-CI is shown to give a reasonable description of the low energy part of the spectra. The results are used in the discussion of molecular models for the interpretation of the electronic structure of polyacetylene.