Generalized relativistic effective core potentials for superheavy elementsстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 24 января 2020 г.
Аннотация:The generalized relativistic effective core potentials (GRECPs) for calculations ofelectronic structure and physical-chemical properties of compounds containingsuperheavy elements (Z ≥ 104) are presented. Features of accounting for the finitenuclear size effects which are unusually large for superheavy elements are discussedin details. Accuracy of the GRECPs is analyzed in atomic calculations compared to all-electron studies with the Dirac-Coulomb-Breit Hamiltonian. Applications of theGRECP method in molecular and cluster calculations are surveyed.