AB initio and configuration interaction calculations for some σ → π* superexcited states of the trans-1,3-butadiene molecule

✍ Scribed by Edilson Clemete Da Silva; Marco Antonio-Chaer Nascimento

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 266 KB
• Volume: 138
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80113-6

✦ Synopsis

Some o +x* supcrexcited states of the trans-l,3-butadiene molcule have been calculated in order to establish them as possible candidates for the 9.52 eV and 11.04 eV transitions observed in the electron impact spectra of this molecule. Four states have been solved self-consistently (7a, -r2a,, 2b, and 6b,-+2a,, 2b,) and on the basis of extensive CI calculations of transition energies and oscillator strengths, we assign the 11.04 eV transition to the 'B, (6b,+2a,) state. The transition observed at 9.52 eV is more likely to be either a L (1 a,) -+x* transition or the first member of a Rydberg series converging to the second ionization potential.