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Generalized relativistic effective core potentials for actinides
Author(s) -
Mosyagin Nikolai S.,
Zaitsevskii Andrei V.,
Skripnikov Leonid V.,
Titov Anatoly V.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24978
Subject(s) - actinide , relativistic quantum chemistry , coupled cluster , electronic structure , core (optical fiber) , electron , quantum chemistry , electronic correlation , chemistry , physics , theoretical physics , statistical physics , computational chemistry , molecule , atomic physics , nuclear physics , quantum mechanics , supramolecular chemistry , optics
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. © 2015 Wiley Periodicals, Inc.