화학공학소재연구정보센터
Chemical Physics Letters, Vol.442, No.4-6, 265-269, 2007
On the bond-length dependence of the static electric polarizability and hyperpolarizability of F-2
We have calculated accurate electric (hyper)polarizabilities for F-2. 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 ((alpha) over bar /e(2)a(0)(2)E(h)(-1)) and the anisotropy (Delta alpha/e(2)a(0)(2)E(h)(-1)) of the dipole polarizability and the mean dipole hyperpolarizability ((gamma) over bar /e(4)a(0)(4)E(h)(-3)): (alpha) over bar = 8.4812 (8.5870), Delta alpha = 5.9446 (9.0719) and (gamma) over bar = 481 (268). For the derivatives of the dipole polarizability at R-e we propose (d (x) over bar /dR)(c) = 3.11 and (d Delta x/dR)(e) = 5.57. Discrepancies between experimental estimates and theoretical predictions of the mean polarizability are noted and discussed. (C) 2007 Elsevier B.V. All rights reserved.