Chemical Physics Letters, Vol.420, No.4-6, 474-479, 2006
Complexes of small neutral gold clusters and hydrogen sulphide: A theoretical study
Binding energies, geometries, charge transfers and vibrational frequencies of complexes of neutral gold clusters Au-n (n = 1-4) and H2S are computed using density functional theory. The geometries of An, and H2S are little changed upon complex formation but, for the Au4SH2 complex, one of the two low-lying Au-4 isomers is more stabilized by H,S due to intracomplex hydrogen bonding and may be the lowest-energy Au4SH2 structure. For the complexes, computed infrared and Raman spectra are discussed with a focus on distinguishing between the two candidates for the lowest-energy Au4SH2 structure. (c) 2006 Elsevier B.V. All rights reserved.