Semiempirical Direct Dynamics Trajectory Study of the Si~+ (~2P) + H_2 → SiH~+ + H Reaction

摘要

Silicon chemical vapor deposition (CVD) is widely used in the microelectronic industry for the production of integrated circuits. For the underlying chemical reactions, the dynamical properties of the involved Si-H compounds are of fundamental interest. In this paper, we present a trajectory study of one of the most fundamental reactions necessary for the deposition technique Si~+ (~2P) + H_2→SiH~+ + H. Our interest in this reaction was triggered by the outstanding experimental work on this topic by Armen-trout et al. In our simulation study, we performed classical trajectory calculations where we determined the necessary potentials "on the fly" using quantum chemistry. We compare our theorical results based on the semiempirical UHF/PM3 method with the experimental ones. Using a large range of impact kinetic energies, we calculated the cross section for the title reaction and find an excellent agreement with the experimental values.