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Generalized relativistic effective core potentials for superheavy elements
Author(s) -
Mosyagin Nikolai S.,
Zaitsevskii Andrei V.,
Titov Anatoly V.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26076
Subject(s) - superheavy elements , relativistic quantum chemistry , hamiltonian (control theory) , coulomb , physics , dirac equation , coupled cluster , core (optical fiber) , electron , electronic structure , cluster (spacecraft) , atomic physics , quantum mechanics , molecule , mathematics , mathematical optimization , computer science , optics , programming language
Abstract The generalized relativistic effective core potentials (GRECPs) for calculations of electronic structure and physical‐chemical properties of compounds containing superheavy elements ( Z ≥ 104) are presented. Features of accounting for the finite nuclear size effects which are unusually large for superheavy elements are discussed in details. Accuracy of the GRECPs is analyzed in atomic calculations compared to all‐electron studies with the Dirac‐Coulomb‐Breit Hamiltonian. Applications of the GRECP method in molecular and cluster calculations are surveyed.