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Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H2 S)2 and H2 O/H2 S.

Katelyn M DreuxGregory S Tschumper
Published in: Journal of computational chemistry (2018)
The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H2 S)2 and H2 O/H2 S. Anharmonic vibrational frequencies have also been computed with second-order vibrational perturbation theory (VPT2). As such, the fundamental frequencies, overtones, and combination bands reported in this study should also provide a useful road map for future spectroscopic studies of the simple but important heterogeneous H2 O/H2 S dimer in which the hydrogen bond donor and acceptor can interchange, leading to two unique minima with very similar energies. Near the CCSD(T) complete basis set limit, the HOH⋯SH2 configuration (H2 O donor) lies only 0.2 kcal mol-1 below the HSH⋯OH2 structure (H2 S donor). When the zero-point vibrational energy is included, however, the latter configuration becomes slightly lower in energy than the former by <0.1 kcal mol-1 . © 2018 Wiley Periodicals, Inc.
Keyphrases
  • density functional theory
  • energy transfer
  • molecular dynamics simulations
  • molecular dynamics
  • molecular docking
  • raman spectroscopy
  • magnetic resonance imaging
  • magnetic resonance
  • mass spectrometry
  • high density