Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
113 (2000), S. 5138-5140
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
The energies of six stationary points on the OH+CO→HOCO→H+CO2 potential energy surface have been calculated using the G3 and CBS-QB3 methods. An analysis combining ab initio and experimental enthalpies yielded ΔHf298 K (trans-HOCO)=−42.9±1.5 kcal mol−1 (−43.8±1.4 kcal mol−1) at the G3(CBS-QB3) level of theory. These results confirm the revised HOCO heat of formation derived from photoionization spectroscopy and suggest that the HOCO potential well is 8.8 kcal mol−1 shallower than previously thought. We discuss the implications of these results for accurate Rice–Ramsperger–Kassel–Marcus modeling or quantum mechanical scattering calculations of the OH+CO reaction. © 2000 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.1312824
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