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High level ab initio calculations have been performed for hydrogen sulfide in aqua–gas system. Based on B3LYP density functional and MP2 methods with two basis sets, 6-31G(d) and 6-311++G(d,p), we have obtained the minimum energy structures of H 2 S molecule and H 2 S·nH 2 O hydrogen bonded molecular clusters, where n=1–5. For these structures the internal and intermolecular...
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