Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 123, Issue 5-6, Pages 469-475Publisher
SPRINGER
DOI: 10.1007/s00214-009-0562-8
Keywords
AuXenZ (n=1-3, Z =-1, 0,+1) clusters; Geometrical structure and stability; NBO analysis
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We have explored the structures and stabilities of AuXe (n) (Z) (n = 1-3, Z = -1, 0, +1) cluster series at CCSD(T) theoretical level. The electron affinities and ionization potentials are correlated to the HOMO-LUMO gaps. The role of the interaction was investigated using the natural bond orbital analysis.
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