Choi, U-Sung;Park, Choon-Bae;Kim, Kwang S.;Lee, Wang-Ro
85
We have investigated three polyene systems, $X-(-HC=CH-)_n-Y$, where X/Y=H/H, $F/CH_3$, and $NH_2/NO_2$. We estimated asymptotic values (for $n=\infty$ of the electronic properties with $logA=a_o+a_1/(n+1)+a_2/(n+1)^2+a_3/(n+1)^3$, so that the cases n=0 can be included in that equation. Here, A can be $\mu$, $\beta$, $\alpha/(n+1)$ or $\gamma/(n+1)$. For these asymptotic values. the SCF results are more reliable due to the higher level of theory, while the PM3 results can give better trend with more data for polyene systems with longer chain length.