Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure,energetic, and infrared study |
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Authors: | Saptarsi Mondal Avula Uday Teja Prashant Chandra Singh |
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Affiliation: | Department of Spectroscopy, Indian Association for the Cultivation of Science, Kolkata, West Bengal, India |
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Abstract: | Structure, energetics, and vibrational frequency of the microhydrated carbonyl sulfide anion [OCS?? (H2O)n (n = 1–6)] have been explored by the systematic ab initio study to have a comprehensive understanding about the hydration‐induced stabilization phenomenon of OCS?. Water binds with the OCS? in single hydrogen‐bonded (SHB) or double hydrogen‐bonded (DHB) fashion with O? H S and O? H O contacts. Maximum five water molecules can stay in a cyclic water network of these hydrated clusters forming interwater hydrogen bonding (IHB) with each other and out of this, maximum of two water molecules can bind directly to the OCS? in (DHB) arrangement. The stabilization energy values of OCS?? (H2O)n depict that ion–water interaction is significant up to four water molecules and beyond that OCS? is stabilized by IHB between the water molecules. The CO stretching frequency of OCS? gets red shifted, whereas CS stretching frequency gets blue shifted on hydration. Charge analysis of hydrated clusters of OCS? indicates that negative charge moves toward oxygen from sulfur on hydration. © 2015 Wiley Periodicals, Inc. |
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Keywords: | carbonyl sulfide microhydration stabilization energy Gaussian atmsospheric |
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