Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations

Panaghiotis Karamanis (1) , G. Maroulis , Claude Pouchan (1)

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

We have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters. Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian-type basis sets especially designed for (CdSe)n. We find that the dipole polarizability per atom converges rapidly to the bulk value. © 2006 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Panaghiotis Karamanis, G. Maroulis, Claude Pouchan. Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations. Journal of Chemical Physics, 2006, 124 (7), ⟨10.1063/1.2173236⟩. ⟨hal-01598731⟩