Relativistic pseudopotential model for superheavy elements: applications to chemistry of eka-Hg and eka-Pb

Autor:	C van Wüllen, Andréi Zaitsevskii, Anatoly V. Titov
Rok vydání:	2009
Předmět:	Pseudopotential EKA Valence (chemistry) Chemistry General Chemistry Electronic structure Superheavy Elements Atomic physics Valence electron Computational physics
Zdroj:	Russian Chemical Reviews. 78:1173-1181
ISSN:	1468-4837 0036-021X
DOI:	10.1070/rc2009v078n12abeh004075
Popis:	Relativistic pseudopotential approach to the electronic structure simulation of superheavy elements (SHE) compounds is presented. Advanced formulations of this approach leaving both valence and outer-core electronic shells for explicit treatment give rise to simple and efficient computational techniques ensuring highly accurate description of most chemical properties of SHE. At present, the errors due to the use of approximate methods for solving the correlation problem for a subsystem of valence electrons are much larger than those stemming from the pseudopotential approximation itself. Recent applications to the studies of the chemistry of elements 112 (eka-Hg) and 114 (eka-Pb) are reviewed; properties of these elements and their lighter homologues, Hg and Pb, are compared.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5cbbb193157891fe4b13e29f4e8b44a1 https://doi.org/10.1070/rc2009v078n12abeh004075 Zobrazit plný text záznamu