Computer Science
Scientific paper
Dec 1994
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1994gecoa..58.5093t&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 58, Issue 23, pp.5093-5104
Computer Science
4
Scientific paper
To assist in identifying the Sb sulfide species present in alkaline sulfide solutions, we have used ab initio quantum mechanical methods to calculate the structures, stabilities and vibrational spectra of a number of monomeric and oligomeric Sb(III) sulfides. In agreement with the interpretation of (1989), we assign a prominent feature observed at 369 cm -1 in the Raman spectrum of sulfidic Sb solutions to Sb-S stretching vibrations in a monomeric complex, although our calculations are most consistent with its assignment to the SbS 2 (SH) -2 complex, rather than the fully deprotonated complex SbS 3 -3 . A shoulder observed at 380 cm -1 is best assigned to SbS(SH) 2 - . Raman features observed at 314 and 350 cm 3 -1 are assigned to Sb-S(H) symmetric stretching vibrations of the dimeric species Sb 2 S 2 (SH) 2 , which is calculated to be thermodynamically stable, with respect to both the monomer Sb(SH) 3 and the trimer Sb 3 S 3 (SH) 3 . The mixed-ligand complex Sb 2 S 2 (OH) 2 is calculated to become stable compared to Sb 2 S 2 (SH) 2 at high temperatures, in agreement with experimental solubility data. The Sb sulfide monomers are found to H-bond to water through their -SH or -S groups, but with only small changes in the Sb-S distances and Sb-S stretching frequencies. Accurate gas-phase proton affinities and estimated solution proton affinities are presented for the anionic species in solution and the estimated energetics are consistent with the presence of SbS 2 (SH) -2 , SbS(SH) 2 -1 and Sb 2 S 2 (SH) 2 suggested by the Raman data.
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