Singlet and triplet potential surfaces for the O2+C2H4 reaction

Electronic structure calculations at the CASSCF and UB3LYP levels of theory with the aug-cc-pVDZ basis set were used to characterize structures, vibrational frequencies, and energies for stationary points on the ground state triplet and singlet O(2)+C(2)H(4) potential energy surfaces (PESs). Spin-or...

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Veröffentlicht in:	The Journal of chemical physics 2010-11, Vol.133 (18), p.184306-184306
Hauptverfasser:	Park, Kyoyeon, West, Aaron, Raheja, Erica, Sellner, Bernhard, Lischka, Hans, Windus, Theresa L, Hase, William L
Format:	Artikel
Sprache:	eng
Schlagworte:	Ethane - chemistry Heterocyclic Compounds - chemical synthesis Heterocyclic Compounds - chemistry Molecular Structure Oxygen - chemistry Peroxides - chemical synthesis Peroxides - chemistry Quantum Theory Stereoisomerism Surface Properties Vibration
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