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
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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