TY - JOUR

T1 - Generalized relativistic effective core potentials for actinides

AU - Mosyagin, Nikolai S.

AU - Zaitsevskii, Andrei V.

AU - Skripnikov, Leonid V.

AU - Titov, Anatoly V.

PY - 2016/2/15

Y1 - 2016/2/15

N2 - Actinide compounds are very intriguing objects for the quantum chemistry because, on the one hand, these compounds are of great scientific and technological interest and, on the other hand, quantitative first principle based modeling of their electronic structure is extremely difficult because of strong relativistic effects and complicated electron correlation pattern. The efficiency of high-level all-electron relativistic methods in applications to complex actinide systems of practical interest is questionable and more economical but sufficiently accurate approaches to the studies of such systems are preferable. Recently, generalized relativistic effective core potentials (GRECPs) have been generated for actinides to perform accurate calculations of electronic structure and properties of their compounds with moderate computational cost. The accuracy of different GRECP versions is analyzed in atomic calculations and their applications to molecular and cluster calculations are reviewed. The results are compared with available experimental data and other theoretical studies. (c) 2015 Wiley Periodicals, Inc.

AB - Actinide compounds are very intriguing objects for the quantum chemistry because, on the one hand, these compounds are of great scientific and technological interest and, on the other hand, quantitative first principle based modeling of their electronic structure is extremely difficult because of strong relativistic effects and complicated electron correlation pattern. The efficiency of high-level all-electron relativistic methods in applications to complex actinide systems of practical interest is questionable and more economical but sufficiently accurate approaches to the studies of such systems are preferable. Recently, generalized relativistic effective core potentials (GRECPs) have been generated for actinides to perform accurate calculations of electronic structure and properties of their compounds with moderate computational cost. The accuracy of different GRECP versions is analyzed in atomic calculations and their applications to molecular and cluster calculations are reviewed. The results are compared with available experimental data and other theoretical studies. (c) 2015 Wiley Periodicals, Inc.

KW - relativistic effective core potential

KW - relativistic pseudopotential

KW - actinide compound calculations

KW - coupled cluster method

KW - density functional theory

KW - ELECTRIC-DIPOLE MOMENT

KW - AB-INITIO PSEUDOPOTENTIALS

KW - ENERGY-CONSISTENT PSEUDOPOTENTIALS

KW - SPIN-ORBIT OPERATORS

KW - DENSITY-FUNCTIONAL METHODS

KW - HARTREE-FOCK

KW - ADJUSTED PSEUDOPOTENTIALS

KW - ALL-ELECTRON

KW - QUANTUM ELECTRODYNAMICS

KW - PARAMETER SETS

U2 - 10.1002/qua.24978

DO - 10.1002/qua.24978

M3 - Обзорная статья

VL - 116

SP - 301

EP - 315

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -