Abstract
Self-consistent ab initio generalized valence bond (GVB) and configuration interaction (Cl) calculations are presented for the Rydberg states of trans-1,3-butadiene. Five Rydberg series were identified, three optically allowed (np, np, and nfz 3) and two optically forbidden (ns and ndz 2). It is shown that, except for the Λ∼ and F− bands (which correspond to the non-valence 1 1B u and the valence 2 1A g states, respectively) all the transitions observed in the ultra-violet (UV) and electron-impact (EI) spectra, and in the two-photon spectra, can be assigned to members of these Rydberg series.
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