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The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations

1980; Elsevier BV; Volume: 53; Issue: 3 Linguagem: Inglês

10.1016/0301-0104(80)85116-0

1873-4421

Marco Antônio Chaer Nascimento, William A. Goddard,

Spectroscopy and Quantum Chemical Studies

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.