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

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 / e 2 a 0 3 E h - 1 = −56.6 ± 5.7, E / e 2 a 0 4 E h - 1 = −1732 ± 346 for (CdS)4 and A / e 2 a 0 3 E h - 1 = −140.7 ± 14.0, E / e 2 a 0 4 E h - 1 = −2252 ± 450 for (CdSe)4.