Journal or Book Title
Journal of Physical Chemistry
An ab initio quantum chemical study of the reactions of Si+ with methylsilane has been carried out: SCF I 6-31 G(d) wave functions were used to predict structures of the possible products and transition states; relative energies were obtained by means of single point electron correlation corrections with fourth-order perturbation theory using the larger 6-31 G( d,p) basis set. Three different mechanisms involving initial complex formation, followed by insertion of Si+ into Si-C, Si-H, and C-H bonds leading to the eliminations of H2 and other products have been investigated in detail. This involves the detailed mapping of ShCH6+, Si2CH5+, and ShCH4+ potential energy surfaces. Results of the calculations are compared with the experimental observations of Mandich et al., Lim et al., and Kickel et al. Good agreement with experiments is obtained.
American Chemical Society
Nguyen, Kiet A.; Gordon, Mark S.; and Raghavachari, Krishnan, "Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3" (1994). Chemistry Publications. 270.