Abstract
Inclusion of relativistic effects is required for proper description of atomic and molecular properties, when electrons approach the region of space with high potential energy near the nuclei. The effects become particularly important for the systems with heavy and very heavy atoms leading to significant changes in the energetic structure of the molecule and in the values of spectroscopic molecular parameters, influencing the mechanism and character of the bonds. This chapter reviews the relativistic ab initio all electron four component calculations for molecular systems, whose results show that in many cases the nonrelativistic description is inadequate and cannot explain certain trends of properties observed and that the inclusion of relativistic effects is mandatory for correct predictions of molecular properties.
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