Generalized RECP accounting for Breit effects: Uranium, plutonium and superheavy elements 112, 113, 114

N. S. Mosyagin, A. N. Petrov, A. V. Titov, I. I. Tupitsyn

Research outputpeer-review

Abstract

The Generalized Relativistic Effective Core Potential (GRECP) method is described, which allows to simulate Breit interaction and finite nuclear models by an economic way with high accuracy. The corresponding GRECPs for the uranium, plutonium, eka-mercury (E112), eka-thallium (E113) and eka-lead (E114) atoms are generated. The accuracy of these GRECPs and of the RECPs of other groups is estimated in atomic numerical SCF calculations with Coulomb two-electron interactions and point nucleus as compared to the corresponding all-electron Hartree-Fock-Dirac-Breit calculations with the Fermi nuclear charge distribution. Different nuclear models and contributions of the Breit interaction between different shells are studied employing all-electron four-component methods.

Original languageEnglish
Title of host publicationRECENT ADVANCES IN THE THEORY OF CHEMICAL AND PHYSICAL SYSTEMS
EditorsJP Julien, J Maruani, D Mayou, S Wilson, G DelgadoBarrio
PublisherSpringer Nature
Pages229-251
Number of pages23
ISBN (Print)1-4020-4527-1
Publication statusPublished - 2006
EventEuropean Workshop on Quantum Systems in Chemistry and Physics - Les Houches, Grenoble
Duration: 25 Sep 200430 Sep 2004
Conference number: 9
https://sites.google.com/site/quantumsystems2/qscpworkshops/2004qscpworkshop

Publication series

NameProgress in Theoretical Chemistry and Physics
PublisherSPRINGER
Volume15
ISSN (Print)1567-7354

Workshop

WorkshopEuropean Workshop on Quantum Systems in Chemistry and Physics
Abbreviated titleQSCP-IX
CountryFrance
CityGrenoble
Period25/09/0430/09/04
Internet address

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