Static dipole (hyper)polarizability of the silicon atom

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 est...

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Veröffentlicht in:	Journal of physics. B, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2003-05, Vol.36 (10), p.2011-2017
Hauptverfasser:	Maroulis, George, Pouchan, Claude
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Atomic properties and interactions with photons Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Chemical Sciences Coupled cluster theory Electric and magnetic moments, polarizability Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology or physical chemistry Physics Properties of atoms and atomic ions Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models) Theoretical and
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Zusammenfassung:	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.
ISSN:	0953-4075 1361-6455
DOI:	10.1088/0953-4075/36/10/311