Binding energies of HCO and HCO{sup {minus}} and electron affinities of HCO
- Pacific Northwest National Lab., Richland, WA (United States)
The reaction of certain hydride donors like H{sub 3}CO{sub 2}{sup -} with water produces hydrogen gas. This reaction is thought to give rise to the production of H2 in radioactive waste tanks at Hanford. H{sub 3}CO{sub 2}{sup -} can be produced by the reaction of formaldehyde with OH{sup -} and can react via several pathways, one of them leading to the hydrogen production. An ab initio study of the different reaction paths might help to understand the chemical processes involved. We will first focus on the reaction of formaldehyde with OH{sup -}, leading to H{sub 2}O and HCO{sup -}. As in a recent study on the H{sup -} + H{sub 2}O {r_arrow} OH{sup -} + H{sub 2} reaction, we will use the MP2 method and Dunning`s augmented correlation consistent double zeta basis set. To establish the accuracy of the chosen method and basis set, some properties of HCO{sup -} are first studied in more detail. Results are presented for the binding energies of HCO and HCO{sup -}, and for the electron affinities of HCO. Some results will be presented on the characterization of the reaction of formaldehyde with OH{sup -}.
- OSTI ID:
- 447563
- Report Number(s):
- CONF-960343--
- Country of Publication:
- United States
- Language:
- English
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