(189f) Influence of Basis Set on the Electronic Structure and Physico-Chemical Properties of the Cerium Tribromide and the Cerium Tricloride: Two Lanthanide Compounds

The electronic structure and physico-chemical properties of the two lanthanide compounds known as cerium tribromide (CeBr₃) and cerium trichloride (CeCl₃), was studied in this work, using the Unrestricted ab initio Hartree-Fock (UHF) and density functional theory methods (DFT) (B3P86, B3PW91, B1LYP, X3LYP and B3LYP) with the assistance of GAUSSIAN 09 software. Different basis set such as CEP-4G; CEP-31G and CEP-121G were used to determined the dipole moment, the atomic charges, the polarizabilities tensors, the average polarizability, anisotropy, the first molecular hyper-polarizability, the electric field, the HOMO- LOMO energy gap. The optoelectronic and some thermodynamic properties of the title molecules were also determine and interpreted. From our results we found that, basis set can modify the electronic structure and the physico-chemical properties of molecules. The values of Egap show us that these compounds can be considered as superconductors and be use to increase the storage capacities of the computers and make them faster.