Bonding analysis for NgAuOH (Ng = Kr, Xe)

Noble-gas-noble-metal hydroxides NgAuOH (Ng = Kr, Xe) are investigated at the MP2 theoretical level. All species are found to be in Cs symmetry with an approximate linear Ng-Au-O moiety. The noble-gas-noble-metal bond lengths are comparable with covalent limits, and the corresponding binding energies have been computed to be 59.6 and 83.4 kJ/mol for KrAuOH and XeAuOH, respectively. Except the charge-induced dipole contribution to the binding energies, the remainder could be ascribed to the higher-order charge-induction energies, dispersion energies, the contributions of multipole moments on AuOH and covalent effects. The title species are sufficiently chemical bound and are expected to be stable species theoretically. (c) 2007 Wiley Periodicals, Inc.