Global and local approaches to population analysis: bonding patterns in superheavy element compounds

Abstract

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. 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. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices.

References in corpus (3)

• Theoretical study of ThF${}^{+}$ in the search for T,P-violation effects: Effective state of a Th atom in ThF${}^{+}$ and ThO compounds
• Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores
• Projection population analysis for molecules with heavy and superheavy atoms

Cited by in corpus (1)

• Nuclear magnetization distribution effect in molecules: Ra${}^{+}$ and RaF hyperfine structure