Computational methods of quantum chemistry and relativistic effects in the electronic structure of heavy and superheavy elements

Abstract:

With an increase in the atomic number Z, a quantum description of the electronic structure of heavy elements and their chemical compounds can be achieved only in the relativistic approach. The report gives a general overview of methods of computational quantum chemistry in their development from the non-relativistic to relativistic limit. The results of applying these methods to describe a number of specific physical and chemical characteristics of systems containing the elements of the 6th and 7th periods of the Periodic Table are also considered.