Nonadditive effects in the mixed trimers of HCl and methanethiol |
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Authors: | Balci Mine Boylu Ozgün Uras-Aytemiz Nevin |
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Institution: | Department of Chemistry, Süleyman Demirel University, 32260 Isparta, Turkey. |
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Abstract: | Ab initio and density functional theory calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets have been performed on the HCl-CH3SH dimer and HCl-(CH3SH)2 and (HCl)2-CH3SH trimers. Structures, energetics, and infrared frequencies are calculated. The results are discussed in terms of the cooperativity effect which is a characteristic of H-bonded systems and compared to oxygen-containing analogs of the same trimers, HCl-(CH3OH)2 and (HCl)2-CH3OH, which have been published recently. |
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