Douglas-Kroll-Hess calculations of bond lengths, binding energies, HOMO-LUMO energy gaps, vertical ionization potentials and electron affinities, dissociation energies, second-order difference of total energies, polarizabilities, and spin magnetic moments of small rhodium cluster are carried out using the BLYP functional along with the all-electron TZP+1d-DKH basis set. Our results agree well with the experimental values available in the literature. Overall, the spin magnetic moments computed in this work are the best published to date. These findings certainly add credibility to the ground state geometrical structures reported by us, which do not always coincide with the structures found earlier. Rh₈ and Rh₁₂ are the most stable clusters, while Rh₅ and Rh₇ are the most reactive. Mean dipole polarizabilities and polarizability anisotropies are also reported. It is the first time that these electrical properties are calculated and they are useful for understanding the electronic structures of the Rh_n clusters.

Douglas-Kroll-Hess对键长，键合能，HOMO-LUMO能隙，垂直电离能和电子亲和力，离解能，总能的二级差，极化率和小铑簇的自旋磁​​矩进行了计算。使用BLYP功能以及全电子TZP + 1d-DKH基础集。我们的结果与文献中提供的实验值非常吻合。总的来说，这项工作中计算出的自旋磁矩是迄今为止最好的。这些发现无疑增加了我们报道的基态几何结构的可信度，但并不总是与先前发现的结构一致。Rh ₈和Rh ₁₂是最稳定的簇，而Rh ₅和Rh_7个反应最强。还报道了平均偶极极化率和极化率各向异性。这是第一次计算这些电学性质，它们对于理解Rh _n团簇的电子结构很有用。