Static dipole (hyper)polarizability of the silicon atom

G. Maroulis , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

We report static dipole (hyper)polarizability values for silicon. Relying on finite-field Møller-Plesset perturbation theory and coupled-cluster calculations with large Gaussian-type basis sets of near-Hartree-Fock quality, we find electron correlation effects to be small for both properties. We estimate the mean dipole polarizability at ᾱ = 37.4 ± 0.1 e2a0 2Eh -1 and γ̄ = (4.3 ± 0.1) × 104 e4a0 4Eh -3.

Domaines: Chimie théorique et/ou physique

G. Maroulis, Claude Pouchan. Static dipole (hyper)polarizability of the silicon atom. Journal of Physics B: Atomic, Molecular and Optical Physics, 2003, 36 (10), pp.2011-2017. ⟨10.1088/0953-4075/36/10/311⟩. ⟨hal-01598754⟩