An Interdisciplinary Journal

2017, Vol.20, No.2, pp.177-183

Projection Population Analysis for Molecules with Heavy and Superheavy Atoms
Alexander Oleynichenko and Andrei Zaitsevskii

A new iterative version of population projection analysis is formulated and applied to determine relativistic effective atomic configurations of superheavy elements Cn and Fl and their lighter homologues (Hg and Pb) in the molecules of their fluorides and oxides. The resulting configurations are completely independent of the initial choice of reference atomic spinors. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds.

Key words: population analysis, superheavy elements, relativistic density functional theory, spinorbit effective core potentials

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