PhD thesis in the Department of Chemistry on the study of the molecular properties of a number of complexes of transition elements

The Department of Chemistry discussed a PhD thesis titled “a theoretical study of the molecular properties of complexes of transitional polymetallic elements”.

The thesis presented by Ali Khudair Abbas, aimed to determine the engineering and electronic structure of chemical molecules for three complex systems prepared in the laboratory, and to use the theory (complete active space self-consistent field) (CASSCF) as the first study in quantum chemistry at our university to find electronic molecular orbitals responsible for behavior magnetism of the three studied systems, and improve the magnetism of the mentioned chemical molecules.

The results of the thesis reached to determine the best quantitative function to calculate the magnetic properties (and the aforementioned constant) for this type of systems to serve future studies, and to determine the electronic molecular orbitals that are precisely responsible for the magnetic behavior of the aforementioned particles in a quantitative manner, as well as to determine the demagnetization barrier for the doped gold systems, and to explain the phenomenon of automatic internal transformation of the electronic structure of the third system by calculating several variables.