A comparative study of the dipole-quadrupole and dipole-octopole polarizability of the CdS and CdSe tetramers

G. Maroulis , Claude Pouchan (1)

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

We have calculated the octopole and hexadecapole moment and the dipole-quadrupole (A) and dipole-octopole (E) polarizability of the tetrahedral (CdS)4 and (CdSe)4 clusters using all-electron ab initio and density functional theory calculations and systematic sequences of purpose-oriented basis sets. Both clusters are characterized by very large octopole and small hexadecapole moments. Our estimates for the polarizabilities are A / e2 a03 Eh- 1 = -56.6 ± 5.7, E / e2 a04 Eh- 1 = -1732 ± 346 for (CdS)4 and A / e2 a03 Eh- 1 = -140.7 ± 14.0, E / e2 a04 Eh- 1 = -2252 ± 450 for (CdSe)4. © 2008 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

G. Maroulis, Claude Pouchan. A comparative study of the dipole-quadrupole and dipole-octopole polarizability of the CdS and CdSe tetramers. Chemical Physics Letters, 2008, 464 (1-3), pp.16-20. ⟨10.1016/j.cplett.2008.08.093⟩. ⟨hal-01598718⟩