Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3+H→Ge(CH3)3+H2 Original Research Article

Direct ab initio dynamics calculations have been performed on the reaction of atomic hydrogen with the largest methylgermane GeH(CH3)3 over a wide temperature range 200–2000 K. The minimum energy path (MEP) for the reaction is calculated at the MP2/6-31+G(d) level, and the energies along the MEP are further refined using the G2 method. The obtained CVT/SCT thermal constants are in reasonable agreement with available experimental values within 298–510 K. For the title reaction, the variational effect should not be neglected over the whole considered temperature range, while the small curvature tunneling effect is only important in the lower temperature range.