✦ LIBER ✦

Ab initio study of the (COS)+2 complex

✍ Scribed by Michael L. McKee

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 351 KB
Volume: 179
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)87103-i

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✦ Synopsis

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 agreement with a photoionization measurement ( 17.2 kcal/mol) and an estimate based on measured COS+CO2 and COS+NZO binding emqies ( 19.5 kcal/mol). An alternative structure bound by an O-O interaction is (3.5 kcal/mol higher in energy due to an unfavorable Zc-4e destabilizing interaction.

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