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2019•International Journal of Quantum ChemistryRequires access

Generalized relativistic effective core potentials for superheavy elements

N. S. Mosyagin, Andrei V. Zaitsevskii, А. В. Титов

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Abstract

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.

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What this paper is about

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.

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Available abstract

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.

Key concepts: Superheavy Elements, Relativistic quantum chemistry, Hamiltonian (control theory), Coulomb, Physics, Dirac equation, Coupled cluster, Core (optical fiber)

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