High-Accuracy Coupled-Cluster Computations of Bond Dissociation Energies in SH, H₂S, and H₂O

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Article on high-accuracy coupled-cluster computations of bond dissociation energies in SH, H2S, and H2O.

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7 p.

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Peebles, Lynda R. & Marshall, Paul August 1, 2002.

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Article on high-accuracy coupled-cluster computations of bond dissociation energies in SH, H2S, and H2O.

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7 p.

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Abstract: The first and second bond dissociation enthalpies of H2S have been investigated at up to the CCSD(T)/aug-ccpV6Z level of theory. Correlations for core/valence electron correlation, anharmonic zero point vibrational energy and relativistic effects were followed by extrapolation to the complete basis set limit. Analysis of direct dissociation yields D0(S-H) = 349.9 and D0 (HS-H) = 375.8 kJ mol-1. Together these imply an atomization enthalpy for H2S about 1 kJ mol-1 larger than literature evaluations. Consideration of exchange of a second H atom from OH to SH yields D0 (HS-H) = 376.2 kJ mol-1. The two computations of D0 (HS-H) lie within 0.5 kJ mol-1 of a recent spectroscopic measurement of D0 (HS-H) = 376.24 ± 0.05 kJ mol-1 [R. C. Shiell, X. K. Hu, Q. J. Hu, and J. W. Hepburn, J. Phys. Chem. A 104, 4339 (2000)]. The deuterated analogs SD and D2S are also considered. There is also accord to within 1.5 kJ mol-1 with D0 (S-H) = 348.4 ± 0.8 kJ mol-1, which we derive from the experimental literature. We propose revised enthalpies of formation, ∆fH0 (2Π3/2SH) = 142.6 ± 0.8 kJ mol-1 and ∆fH298.15 (SH) = 143.1 ± 0.8 kJ mol-1 uncertainty. We also obtain D0 (H-OH) = 492.6 kJ mol-1, which compares well with recent experiments.

Copyright © 2002 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 117:7, http://dx.doi.org/10.1063/1.1493175

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  • Journal of Chemical Physics, 2002, Washington D.C.: American Institute of Physics, pp. 3132-3138

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  • Publication Title: Journal of Chemical Physics
  • Volume: 117
  • Issue: 7
  • Page Start: 3132
  • Page End: 3138
  • Pages: 7
  • Peer Reviewed: Yes

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  • February 5, 2002

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  • May 21, 2002

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  • August 1, 2002

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  • March 17, 2015, 10:38 a.m.

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  • May 6, 2016, 6:18 p.m.

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Peebles, Lynda R. & Marshall, Paul. High-Accuracy Coupled-Cluster Computations of Bond Dissociation Energies in SH, H₂S, and H₂O, article, August 1, 2002; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc501387/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.