Scf-Mo Studies of the Rotational Potential Energy Surface of trans-cisoidal Polyacetylene

Molecular Hartree-Fock calculations have been performed on trans-cisoidal polyacetylene to study the effect of simultaneous rotation about two successive single bonds on the energy of this polymer. A potential energy surface mapped out for this molecule shows that the all-trans conformation correspo...
Ausführliche Beschreibung

Molecular Hartree-Fock calculations have been performed on trans-cisoidal polyacetylene to study the effect of simultaneous rotation about two successive single bonds on the energy of this polymer. A potential energy surface mapped out for this molecule shows that the all-trans conformation corresponding to the simultaneous rotations of all single bonds by 180° is the lowest energy state for this polymer. Ausführliche Beschreibung