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

Global and local approaches to population analysis: Bonding patterns in superheavy element compounds Chemical Physics Letters 695 (2018) 63–68 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Global and local approaches to population analysis: Bonding patterns in superheavy element compounds a,b,⇑ a,b c a,d Alexander Oleynichenko , Andréi Zaitsevskii , Stepan Romanov , Leonid V. Skripnikov , a,d Anatoly V. Titov National Research Centre ‘‘Kurchatov Institute”, B.P. Konstantinov Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russia Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, Nobelya st., Moscow 143026, Russia Department of Physics, St. Petersburg State University, 199034 St. Petersburg, Russia article i nfo abstract Article history: Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homo- Received 4 November 2017 logues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the In final form 30 January 2018 analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. Available online 1 February 2018 The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

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

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.01.058
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 63–68 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Global and local approaches to population analysis: Bonding patterns in superheavy element compounds a,b,⇑ a,b c a,d Alexander Oleynichenko , Andréi Zaitsevskii , Stepan Romanov , Leonid V. Skripnikov , a,d Anatoly V. Titov National Research Centre ‘‘Kurchatov Institute”, B.P. Konstantinov Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russia Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, Nobelya st., Moscow 143026, Russia Department of Physics, St. Petersburg State University, 199034 St. Petersburg, Russia article i nfo abstract Article history: Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homo- Received 4 November 2017 logues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the In final form 30 January 2018 analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. Available online 1 February 2018 The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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