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_I1, W4I11, W4I11_I2, 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.

中文翻译：

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钨中间体 [W6I14]2− 簇的分子量子相似性研究和分子性质

在钨中间体 [W6I14]2− 簇上进行了相对论密度泛函计算，包括通过 ZORA 近似的标量和自旋轨道效应以及溶剂效应。此外，这些考虑得到了分子量子相似性研究的支持，该研究使用了四个相似性描述符，例如重叠和库仑指数，以及它们的欧几里德距离。目前的计算还表明，中间体簇的最低激发态的电子相似性和与强发光 W6I14 簇的分子量子相似性，表明这些中间体金属簇（W3I9、W3I9_I1、W4I11、W4I11_I2、W5I13、W6I14）可能是发光。这意味着从 W3I9 单元可以明显看出发光特性，