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Mojtaba Alipour Theoretical determination of the differential polarizability and anisotropy of alkaline earth oxide nanoclusters (BeO)n [n = 2–9]: The basis set and electron correlation effects International Journal of Quantum Chemistry 114

Version of Record online: 30 SEP 2013 | DOI: 10.1002/qua.24552

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BeO is a rare oxide often used in high-performance ceramic materials, with applications in atomic energy, aviations, and the metallurgical industry. The mean dipole polarizabilities, differential polarizabilities, and anisotropies of beryllium oxide nanoclusters (BeO)n [n = 2–9] can be computed and understood using density functional theory and ab initio methods. A careful consideration of the effects of electron correlation correction and basis set selection on the dipole polarizabilities is paramount to obtaining an acceptable accuracy.

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