Accurate dipole polarizability for Cl2(X1Σ+g)

Abstract

Finite-field self-consistent field and fourth-order many-body perturbation theory with single, double and quadruple substitutions from the reference wavefunction calculations are reported for the static dipole polarizability (ααβ) of chlorine CL2(X1Σ+ g). The R/a0 dependence of the mean dipole polarizability (α) and the anisotropy (Δα) around the experimental equilibrium bond length of R e = 3.756776a0 is very well approximated by , . The present estimates of αzz, αxx, α and Δα at the ground vibrational state are 42·29, 25·32, 30·98 and 16·97e2a2 0E-1 h, respectively and should be the most accurate theoretical values currently available.