Isomers on the Si2CH4+ Potential Energy Surface

Using ab initio unrestricted Hartree−Fock, restricted open-shell Hartree−Fock, and fourth-order perturbation theory methods, 13 minima on the Si2CH4+ potential energy surface have been calculated including ion−molecule complexes, Si−H and C−H insertion products, and other Si2CH4+ isomers. The transition states connecting those isomers have been located and the minimum energy paths have been traced from isomer to isomer. The Si2CH4+ potential energy surface has been studied theoretically using ab initiounrestricted Hartree−Fock, restricted open shell Hartree−Fock, and fourth-order perturbation theories. In addition to the formation of ion−molecule complexes, several rearrangements to other isomers are possible. The transition states connecting the isomers have been determined, and the minimum energy paths have been traced from isomer to isomer via the connecting transition states.