| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394201 | Computational and Theoretical Chemistry | 2013 | 6 Pages |
Abstract
⺠We examine the formation pathway of the formate anion theoretically. ⺠The stationary points are characterized with highly accurate CCSD(T) calculations. ⺠Atomic charges and bond orders are analyzed along the reaction coordinate. ⺠The change from single and double CO-bonds to a delocalized state can be monitored. ⺠The bond forming starts at the point where the charge of OHâ propagates to CO.
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Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alexander Witt, Arnim Hellweg,