Reactions in the Al−H−Cl System Studied by ab Initio Molecular Orbital and Density Functional Methods

High-level ab initio quantum chemical calculations have been used to investigate possible reactions in the Al−H−Cl system. Transition states or barrierless reaction paths have been identified for essentially all feasible reactions in this system involving a single aluminum atom. Structures, energies, and vibrational frequencies for reactants, products, and transition states in this system are presented. These results provide a basis for the estimation of reaction rate parameters for this system using transition state theory and related unimolecular reaction rate theories and thereby construct a reaction mechanism useful for detailed chemical kinetic modeling of aluminum combustion in HCl and chemical vapor deposition using AlCl 3 in H 2 . In the few cases where previous experimental or theoretical results have been published, the present work is consistent with previous work.