Počet záznamů: 1
O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level
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SYSNO ASEP 0336603 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level Tvůrce(i) 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)Celkový počet autorů 7 Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 45 (2009), s. 12663-12674Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova hydrogen combustion ; multireference methods ; O(3P)+C2H4 reaction Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000271428100042 DOI 10.1021/jp905070z Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2010
Počet záznamů: 1