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O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level
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SYSNO ASEP 0336603 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level Author(s) West, A. C. (US)
Kretchmer, J. S. (US)
Sellner, B. (AT)
Park, K. (US)
Hase, W. L. (US)
Lischka, Hans (UOCHB-X)
Windus, T. L. (US)Number of authors 7 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 45 (2009), s. 12663-12674Number of pages 12 s. Language eng - English Country US - United States Keywords hydrogen combustion ; multireference methods ; O(3P)+C2H4 reaction Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000271428100042 DOI 10.1021/jp905070z Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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