Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions

The Journal of Physical Chemistry. a
Gregory M HarttKarl N Kirschner

Abstract

Carbonyl sulfide is the most abundant sulfur gas in the atmosphere. We have used MP2 and CCSD(T) theory to study the structures and thermochemistries of carbonyl sulfide interacting with one to four water molecules. We have completed an extensive search for clusters of OCS(H2O)n , where n = 1-4. We located three dimers, two trimers, five tetramers, and four pentamers with the MP2/aug-cc-pVDZ method. In each of the complexes with two or more waters, OCS preferentially interacts with low-energy water clusters. Our results match current theoretical and experimental literature, showing correlation with available geometries and frequencies for the OCS(H2O) species. The CCSD(T)/aug-cc-pVTZ thermochemical values combined with the average amount of OCS and the saturated concentration of H2O in the troposphere, lead to the prediction of 10(6) OCS(H2O) clusters x cm(-3) and 10(2) OCS(H2O)2 clusters x cm(-3) at 298 K. We predict the structures of OCS(H2O)n , n = 1-4 that should predominate in a low-temperature molecular beam and identify specific infrared vibrations that can be used to identify these different clusters.

References

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Dec 8, 2006·The Journal of Physical Chemistry. a·Marco A AllodiGeorge C Shields
Apr 28, 2007·The Journal of Chemical Physics·Karl N KirschnerGeorge C Shields

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Citations

Nov 9, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Katarzyna GrzechnikZofia Mielke
Jul 20, 2011·The Journal of Chemical Physics·Veronica Vaida
Sep 6, 2012·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Apr 12, 2012·The Journal of Physical Chemistry. a·Devon E HusarGeorge C Shields
Sep 14, 2011·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Feb 3, 2012·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Apr 8, 2014·The Journal of Physical Chemistry. B·Berhane TemelsoGeorge C Shields
Aug 22, 2014·The Journal of Physical Chemistry. a·Yu-Peng ZhuWei Huang
Apr 16, 2014·The Journal of Physical Chemistry. a·Danielle J BustosGeorge C Shields
Oct 5, 2010·The Journal of Physical Chemistry. a·Robert M ShieldsGeorge C Shields
Sep 17, 2021·The Journal of Physical Chemistry. a·Benjamin T BallGeorge C Shields

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