ABINITIO STUDIES ON ALL-TRANS-POLYENE

Ab initio crystal orbital calculations have been performed on all-trans-polyene using a minimal STO-3G basis set. Several ground state properties such as the equilibrium structure, the most important force constants, the band structure and the density of states are reported. An alternant structure with rC=C = 1.327 A ̊, rC-C = 1.477 A ̊, {measured angle} CCC = 124.2° and rC-H = 1.085 A ̊ was found to have the lowest energy. © 1979.