Title: On the bond-length dependence of the static electric polarizability and hyperpolarizability of F2
Abstract: 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¯/e2a02Eh-1) and the anisotropy (Δα/e2a02Eh-1) of the dipole polarizability and the mean dipole hyperpolarizability (γ¯/e4a04Eh-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 dα¯dRe=3.11 and dΔαdRe=5.57. Discrepancies between experimental estimates and theoretical predictions of the mean polarizability are noted and discussed.
Publication Year: 2007
Publication Date: 2007-06-11
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 20
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