Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states

Abstract

Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and SCF‐LCAO‐MO are used alternatively as a basis. The Möller–Plesset–SCF–LCAO–MO calculation appears well related to experimental values. Copyright © 1972 John Wiley & Sons, Inc.