The T1 and T2 planar structures of butad
β
Francesco Zerbetto; Marek Z. Zgierski
π
Article
π
1991
π
Elsevier Science
π
English
β 375 KB
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