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Interaction of copernicium with gold: Assessment of applicability of simple density functional theories
Author(s) -
Zaitsevskii Andréi,
Titov Anatoly V.
Publication year - 2013
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.24429
Subject(s) - coupled cluster , simple (philosophy) , relativistic quantum chemistry , density functional theory , scalar (mathematics) , cluster (spacecraft) , atom (system on chip) , spin density , ab initio , computational chemistry , physics , chemistry , statistical physics , molecule , molecular physics , quantum mechanics , mathematics , computer science , condensed matter physics , philosophy , geometry , epistemology , embedded system , programming language
Interactions of Cn (element 112) atom with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation treatment and two‐component relativistic density functional theory (RDFT) to take account of spin‐dependent relativistic effects. The results demonstrate the failure of RDFT with simple generalized‐gradient and hybrid functionals in describing Cn–Au bonds in complex systems. © 2013 Wiley Periodicals, Inc.