Ab initio study of the (COS)+2 complex
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Michael L. McKee
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Article
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1991
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Elsevier Science
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English
โ 351 KB
The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen