Are MCDF calculations 101% correct in the super-heavy elements range?

被引：35

作者：

Indelicato, Paul ^{[1
]}

Bieron, Jacek ^{[2
]}

Jonsson, Per ^{[3
]}

机构：

[1] Univ Pierre & Marie Curie UPMC, Lab Kastler Brossel, Ecole Normale Super, CNRS, F-75252 Paris 05, France

[2] Uniwersytet Jagiellonski, Inst Fizyki Imienia Mariana Smoluchowskiego, PL-30059 Krakow, Poland

[3] Soc Malmo Univ, S-20506 Malmo, Sweden

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2011年 / 129卷 / 3-5期

关键词：

Super-heavy elements; MCDF; Electronic correlation; Relativistic effects; STATE ELECTRON CONFIGURATION; SELF-ENERGY; TRANSITION ENERGIES; DIRAC-FOCK; VACUUM POLARIZATION; BREIT INTERACTION; PERIODIC-TABLE; LAMB SHIFT; MANY-BODY; DECAY;

D O I：

10.1007/s00214-010-0887-3

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：

We explore QED and many-body effects in super-heavy elements up to Z = 173 using the multiconfiguration Dirac-Fock method. We study the effect of going beyond the average level approximation on the determination of the ground state of element 140 and compare with the recent work of Pekka Pyykko on the periodic table for super-heavy elements (PyykkoA, in Phys Chem Chem Phys, 13:161, 2011). We confirm that QED corrections are of the order of 1% on ionization energies. We show that the atomic number at which the 1s shell dives into the negative energy continuum is 173 and is not affected by the approximation employed to evaluate the electron-electron interaction.

引用

页码：495 / 505

页数：11