How large are the microscopic electronic dipole (hyper)polarizabilities of CdnTen bare clusters compared to those of CdnSn and CdnSen? A systematic ab initio study
作者： Panaghiotis Karamanis , Claude Pouchan
DOI: 10.1016/J.CPLETT.2009.04.047
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摘要: Abstract The static mean dipole polarizabilities, the polarizability anisotropies and second hyperpolarizabilities of ground state structures stoichiometric Cd n Te ( = 2, 3, 4, 5, 9) clusters are presented for first time they compared with those selected S Se clusters. Our ab initio results suggest that CdTe significantly more hyperpolarizable than constituted by CdS, CdSe, in accordance to earlier experimental measurements. Also, it is demonstrated hyperpolarizability magnitudes computed at different theoretical equilibrium geometries same cluster, determined geometry optimization levels theory, sensitive obtained inter-atomic distances among electropositive atoms.
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