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.

引用

页数：16

共 50 条

[1] Generalized relativistic effective core potentials for actinides
Mosyagin, Nikolai S.
Zaitsevskii, Andrei V.
Skripnikov, Leonid V.
Titov, Anatoly V.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 116 (04) : 301 - 315
[2] New relativistic effective core potentials for heavy elements
Wittborn, C
Wahlgren, U
CHEMICAL PHYSICS, 1995, 201 (2-3) : 357 - 362
[3] Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations
Lu, Yanzhao
Wang, Zhifan
Wang, Fan
JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (24):
[4] Relativistic effects in Superheavy Elements
Schwerdtfeger, Peter
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
[5] CORE POLARIZATION CORRECTIONS ON THE RELATIVISTIC CORE EFFECTIVE POTENTIALS FORMALISM
PACIOS, LF
NUNEZ, MF
CALZADA, PCG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1988, 43 : 163 - 168
[6] Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds
Mosyagin, NS
Titov, AV
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (23):
[7] MODIFIED RELATIVISTIC EFFECTIVE POTENTIALS FOR TRANSITION-ELEMENTS
PACIOS, LF
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1992, 86 : 13 - 19
[8] CORE-VALENCE CORRELATION IN RELATIVISTIC EFFECTIVE POTENTIALS
CHRISTIANSEN, PA
CHEMICAL PHYSICS LETTERS, 1986, 127 (01) : 50 - 54
[9] QED and relativistic corrections in superheavy elements
P. Indelicato
J. P. Santos
S. Boucard
J.-P. Desclaux
The European Physical Journal D, 2007, 45 : 155 - 170
[10] QED and relativistic corrections in superheavy elements
Indelicato, P.
Santos, J. P.
Boucard, S.
Desclaux, J.-P.
EUROPEAN PHYSICAL JOURNAL D, 2007, 45 (01): : 155 - 170

← 1 2 3 4 5 →