Complexes of cationic coinage metal clusters Mn (M=Cu, Ag, Au; n=1–4) and H2S: a theoretical study |
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Authors: | I.P. Hamilton |
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Affiliation: | Department of Chemistry, Wilfrid Laurier University, 75 University Avenue, Waterloo, Canada N2L 3C5 |
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Abstract: | 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. |
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