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

Abstract

Listen

Translate article

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.