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J Chem Phys. 2006 Feb 21;124(7):71101.

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

Author information

1
Department of Chemistry, University of Patras, Greece.

Abstract

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.

PMID:
16497022
DOI:
10.1063/1.2173236

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