Projection population analysis for molecules with heavy and superheavy atoms

TL;DR

This paper introduces an iterative population projection method to analyze atomic configurations in molecules with superheavy elements, revealing key differences in atomic spinor populations that influence chemical bonding.

Contribution

It develops a new iterative approach for population analysis that eliminates dependence on initial reference spinors, enhancing understanding of superheavy element chemistry.

Findings

Population differences in atomic spinors are crucial for chemical bonding in superheavy compounds.

The method provides consistent atomic configurations independent of initial assumptions.

Relativistic effects significantly impact atomic populations in superheavy molecules.

Abstract

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 dependence of the computed populations on the initial reference atomic spinors is completely avoided. The difference in population 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.