O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level

0336603 - ÚOCHB 2010 RIV US eng J - Článek v odborném periodiku
West, A. C. - Kretchmer, J. S. - Sellner, B. - Park, K. - Hase, W. L. - Lischka, Hans - Windus, T. L.
O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level.
Journal of Physical Chemistry A. Roč. 113, č. 45 (2009), s. 12663-12674. ISSN 1089-5639. E-ISSN 1520-5215
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: hydrogen combustion * multireference methods * O(3P)+C2H4 reaction
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.899, rok: 2009

The O(3P) + C2H4 reaction provides a crucial understanding of hydrocarbon combustion. In this work, the lowest-lying triplet potential energy surface is extensively explored at the multiconfiguration self-consistent field (MCSCF) and MRMP2 levels with a preliminary surface crossing investigation; and in cases that additional dynamical correlation is necessary, MR-AQCC stationary points are also determined. In particular, a careful determination of the active space along the intrinsic reaction pathway is necessary; and in some cases, more than one active space must be explored for computational feasibility. The resulting triplet potential energy surface geometries mostly agree with geometries from methods using single determinant references. However, although the selected multireference methods lead to energetics that agree well, only qualitative agreement was found with the energetics from the single determinant reference methods.
Trvalý link: http://hdl.handle.net/11104/0005675