A theoretical investigation on the core processes of 1-alkenes Original Research Article

The C1s excitation processes of a series of 1-alkenes, i.e. propene, 1-butene, 1-pentene and 1-hexene, are investigated by means of configuration interaction (CI) calculations with the aim of pointing out the major variations of the excitation spectra with the length of the alkyl chain and anticipating the behaviour of larger molecules. In parallel the trend of the shake-up features of the core ionizated spectra is also reviewed on the basis of the existing data and the new results for the 1-hexene molecule. The possibility of using information from core shake-up spectra in conjunction with core excitations in order to obtain structural information is pointed out.