Abstract

The relativistic density functional calculations including scalar and spin-orbit effects via the ZORA approximation and including solvent effects were carried out on the Tungsten intermediates [W6I14](2-) clusters. In addition, these considerations were supported by molecular quantum similarity studies using four similarity descriptors such as overlap and coulomb indices, and their euclidean distances. The current calculations also indicate that the electronic similarities of the lowest excited states of the intermediates clusters and molecular quantum similarity with the strongly luminescent W6I14 cluster, suggest that these intermediates metal clusters (W3I9, W3I9_I-1, W4I11, W4I11_I-2, W5I13, W6I14) could be luminescent. This would imply that the luminescence property is evident from the W3I9 unit, this unit being the minimum necessary to present this property.