| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5377006 | Chemical Physics | 2006 | 9 Pages |
Abstract
The potential energy surface for the HCCOÂ +Â NO2 reaction was characterized at the B3LYP-DFT/6-311++G(d,p) and CCSD(T)/6-31G(d,p) levels of theory, combined with high-level single point CCSD(T)/6-311++G(2d,p) calculations. Energetically accessible reaction paths leading to HCNOÂ +Â CO2 and HCOÂ +Â COÂ +Â NO product channels were found. Pathways to other reaction products were also characterized, but probably represent minor contributions.
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Authors
Justin P. Meyer, John F. Hershberger,