Generalized relativistic effective core potentials for superheavy elements

被引：10
|
作者：
Mosyagin, Nikolai S. [1 ]
Zaitsevskii, Andrei, V [1 ,2 ]
Titov, Anatoly, V [1 ]
机构：
[1] Petersburg Nucl Phys Inst, Mkr Orlova Roscha,1, Leningradskaya Oblast 188300, Gatchina, Russia
[2] M Lomonosov Moscow State Univ, Dept Chem, Moscow, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2020年 / 120卷 / 02期
基金：
俄罗斯科学基金会;
关键词：
relativistic effective core potentials; pseudopotentials; superheavy elements; finite nuclear size; ENERGY-CONSISTENT PSEUDOPOTENTIALS; COUPLED-CLUSTER CALCULATIONS; AB-INITIO; ELECTRONIC-STRUCTURE; SPIN-ORBIT; MOLECULAR-PROPERTIES; SPECTROSCOPIC CONSTANTS; CHEMICAL-PROPERTIES; ALL-ELECTRON; ATOMS HG;
D O I：
10.1002/qua.26076
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：16
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