Kinetic Modeling of the Gas Phase Decomposition of Germane by Computational Chemistry Techniques

Abstract

Very limited experimental data are available on thermal decomposition of germane in the gas phase. Recent developments in theoretical quantum chemistry techniques such as ab initio Hartree-Fock and density functional methods have made accurate determination of molecular properties possible. Systematic development of a detailed gas-phase decomposition mechanism for germane using ab initio molecular orbital calculations is described in this work. A decomposition pathway for germane and higher germanes is proposed and the relevant reaction rates are calculated using transition state theory combined with unimolecular and chemical activation treatments. The decomposition model is implemented into a realistic thermal-fluid simulation.