The Nuclear-Chemical Method of Carbenium and Silylenium Cation Generation. Ab Initio Calculations in Radiochemistry

Abstract

The equilibrium geometry and the electronic structure of CH₃⁺, SiH₃⁺ cations formed from MH₄ (M = C, Si) molecules by the nuclear-chemical method are calculated with the help of GAUSSIAN 94W program with 6-311G** and 6-31G** basis sets in the framework of RHF and RHF + MP2 methods. The “deformation energies” E = 31 kcal/mol (RHF), E = 29 kcal/mol (RHF + MP2) for CH₃⁺ and E = 24 kcal/mol (RHF), E = 22 kcal/mol (RHF + MP2) for SiH₃⁺ cations are obtained.