On the dipole polarizability of the cyclic form of ozone

Accurate values for the dipole polarizability of the cyclic form of ozone h ave been obtained from finite-field many-body perturbation theory and coupl ed-cluster calculations. Our best effort yields near-Hartree-Fock values of 16.09 and -9.12 e(2)a(0)(2)E(h)(-1) for the mean value (<(alpha)over bar>) and the anisotropy (Delta alpha) of the dipole polarizability. Electron co rrelation increases <(alpha)over bar> by only a few per cent but has a stro nger effect on Delta alpha. Our CCSD(T) values, obtained with a [9s6p5d1f] basis set, are <(alpha)over bar> = 16.48 and Delta alpha = -6.79 e(2)a(0)(2 )E(h)(-1). Thus. the cyclic form is less polarizable than the open one whic h is characterized by a mean polarizability of <(alpha)over bar> = 18.95 e( 2)a(0)(2)E(h)(-1) (Maroulis G 1994 J. Chem. Phys. 101 4949).