Complexes of cationic coinage metal clusters Mn+ (M=Cu, Ag, Au; n=1–4) and H2S: a theoretical study

Geometries and vibrational frequencies of complexes of cationic coinage metal clusters Mn+ (M=Cu, Ag, Au; n=1–4) and H2S are computed using density functional theory. Thermochemical values for Mn+H2S decomposition channels involving loss of an H atom, H2 molecule, M atom, or M2 molecule are also computed. Significantly different results are obtained for closed-shell (n odd) and open-shell (n even) complexes.