Projection population analysis for molecules with heavy and superheavy atoms
Nonlinear Phenomena in Complex Systems, V. 20(2), P. 177 (2017) 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...
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Main Authors | , |
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Format | Journal Article |
Language | English |
Published |
09.12.2021
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Subjects | |
Online Access | Get full text |
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Summary: | Nonlinear Phenomena in Complex Systems, V. 20(2), P. 177 (2017) 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. |
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DOI: | 10.48550/arxiv.2112.05187 |