On the bond-length dependence of the static electric polarizability and hyperpolarizability of F2

We have calculated accurate electric (hyper)polarizabilities for F2. Relying on finite-field coupled-cluster calculations with very large, purpose-oriented basis sets we propose the following values (reference near-Hartree–Fock results in parentheses) for the mean ( α ¯ / e 2 a 0 2 E h - 1 ) and the anisotropy ( Δ α / e 2 a 0 2 E h - 1 ) of the dipole polarizability and the mean dipole hyperpolarizability ( γ ¯ / e 4 a 0 4 E h - 3 ): α ¯ = 8.4812 (8.5870), Δα = 5.9446 (9.0719) and γ ¯ = 481 (268). For the derivatives of the dipole polarizability at Re we propose d α ¯ d R e = 3.11 and d Δ α d R e = 5.57 . Discrepancies between experimental estimates and theoretical predictions of the mean polarizability are noted and discussed.