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Nature of closed‐ and open‐shell interactions between noble metals and rare gas atoms
Author(s) -
Jamshidi Zahra,
Eskandari Kiomars,
Azami S. Mohammad
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.24427
Subject(s) - open shell , chemistry , dissociation (chemistry) , ionic bonding , noble gas , rare gas , bond dissociation energy , molecule , bond energy , atoms in molecules , ab initio quantum chemistry methods , ab initio , bond length , atomic physics , computational chemistry , ion , physics , organic chemistry
Interactions between noble metals and rare gases have become an interesting topic over the last few years. In this work, a computational study of the open‐shell (d 10 s 1 ) and closed‐shell (d 10 s and d 10 s 2 ) noble metals (M = Cu, Ag, and Au) with three heaviest rare gas atoms (Rg = Kr, Xe, and Rn) has been performed. Potential energy curves based on ab initio [MP2, MP4, QCISD, and CCSD(T)] and DFT functionals (M06‐2X and CAM‐B3LYP) were obtained for ionic and neutral AuXe complexes. Dissociation energies indicate that neutral metals have the lowest and cationic metals have the highest affinities for interaction with rare gas atoms. For the same metals, there is a continuous increase in dissociation energies ( D e ) from Kr to Rn. The nature of bonding and the trend of D e and equilibrium bond lengths ( R e ) have been interpreted by means of quantum theory of atoms in molecules, natural bond orbital, and energy decomposition analysis. © 2013 Wiley Periodicals, Inc.