The Smallest "Aurophilie Species"

Abstract

The existence of the C2v symmetric closed-shell di[gold(I)]hydronium cation [Au2H]+ (1), is predicted. It is shown that 1 is the smallest possible molecular species containing aurophilie contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of 1 from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativistic ab initio methods up to CCSD(T) level of theory and all-electron basis sets of quadruple-ζquality with double polarizations. Relativistic effects have been taken into account by employing pseudo-relativistic electron core potentials (ECP) or a scalar relativistic treatment using a Douglas-Kroll- Heß Hamiltonian of 2nd, 3rd and 4th order (DKH2, DKH3, DKH4). © 2009 Verlag der Zeitschrift für Naturforschung.