Quantum scattering study of the abstraction reaction of H atoms from tetramethylsilane

Abstract This work reports a reduced dimensionality rate constant calculation of the H-abstraction from tetramethylsilane. Quantum scattering calculations are performed treating explicitly the bonds being broken and formed. Geometry optimisations and frequency calculations are done at the MP2/cc-pVTZ level while energies are calculated with the CCSD(T) method. An analytical potential energy surface was developed from a relatively small number of grid points. When compared to semi-classical approaches, the quantum scattering calculations show that quantum tunnelling yields large contributions at low temperatures. Our predicted results are in reasonable agreement with the available experiment.