Theoretical Studies of Homogeneous and Heterogeneous Reactions in Silicon Systems

摘要

The report summarizes the results of research conducted under AFOSR support withparticular emphasis on investigations carried out during three-year period. The research reviewed includes homogeneous and heterogeneous processes of particular importance in the chemical vapor deposition (CVD) of silicon from silanes and disilanes, the study of chemical processes occurring under conditions of close confinement, non-statistical dynamics and intramolecular energy transfer processes. New methods for (1) obtaining potential energy surfaces for highly complex systems, (2) simulation of the effects of relaxation to the bulk in surface systems, (3) perturbation studies of gas surface scattering, (4) computation of two dimensional surface tunneling rates, (5) highly efficient variational phase space theory calculation of microconical unimolecular reaction rates, and (6) the computation of intramolecular vibrational relaxation rates are also described.