A theoretical study of the reaction of Ti{sup +} with ethane

Journal Article · Thu Jun 15 04:00:00 EDT 2000 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.481666· OSTI ID:20216744

Moc, Jerzy ^[1]; Fedorov, Dmitri G ^[2]; Gordon, Mark S ^[2]

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1. Faculty of Chemistry, Wroclaw University, F.Joliot-Curie 14, 50-383 Wroclaw, (Poland)
2. Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

The doublet and quartet potential energy surfaces for the Ti{sup +}+C{sub 2}H{sub 6}{yields}TiC{sub 2}H{sub 4}{sup +}+H{sub 2} and Ti{sup +}+C{sub 2}H{sub 6}{yields}TiCH{sub 2}{sup +}+CH{sub 4} reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory. (c) 2000 American Institute of Physics.

• OSTI ID: 20216744
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALKANES
CATIONS
CHEMICAL REACTIONS
ETHANE
METHANE
PERTURBATION THEORY
THEORETICAL DATA
TITANIUM IONS
WAVE FUNCTIONS