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Matrix isolation and ab initio study of the HXeCCH⋯CO[sub 2] complex

✍ Scribed by Tanskanen, Hanna; Johansson, Susanna; Lignell, Antti; Khriachtchev, Leonid; Räsänen, Markku


Book ID
111969431
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
436 KB
Volume
127
Category
Article
ISSN
0021-9606

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Ab initio study of the (COS)+2 complex
✍ Michael L. McKee 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 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