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

Article type: Research Article

Authors: Shchegolev, B.F. | Kochina, T.A.

Affiliations: Institute for Silicate Chemistry, Russian Academy of Sciences, Odoevskogo 24, Corp. 2, 199155, St. Petersburg, Russia

Note: [] Corresponding author.

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.

DOI: 10.1080/10241229812331341369

Journal: Main Group Chemistry, vol. 2, no. 3, pp. 203-206, 1998