Journal or Book Title
Journal of Chemical Physics
The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H+4+H2 and Ti++C2H6→TiCH+2+CH4reactions are studied using density functional theory(DFT) with the B3LYP functional and ab initiocoupled 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.
Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Moc, Jerzy; Fedorov, Dmitri G.; and Gordon, Mark S., "A Theoretical Study of the Reaction of Ti+ with Ethane" (2000). Chemistry Publications. 400.