The T1 and T2 planar structures of butadiene

✍ Scribed by Francesco Zerbetto; Marek Z. Zgierski

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 375 KB
• Volume: 176
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90002-q

✦ Synopsis

The T, and Tz geometrical structures of planar s-tram and s-cis butadiene are optimized, and the four corresponding force fields are calculated at the multi-configuration self-consistent field level of theory using the 4-3 1 G basis set (MCSCF!4-3 1 G ). The results are found to be very similar for the two conformers: while both T, states are calculated to be planar, the Tz force fields show an imaginary frequency which corresponds to the torsional mode about the single bond. The calculations are discussed in the light of existing electron impact energy loss spectra. Also their implications for both the photophysics and a possible Raman excitation profile of the torsional mode are examined.