Reactions in the Al-H-Cl system studied by ab initio molecular orbital anddensity functional methods

High-level ab initio quantum chemical calculations have been used to invest igate possible reactions in the Al-H-Cl system. Transition states or barrie rless reaction paths have been identified for essentially all feasible reac tions in this system involving a single aluminum atom. Structures, energies , and vibrational frequencies for reactants, products, and transition state s in this system are presented. These results provide a basis for the estim ation of reaction rate parameters for this system using transition state th eory and related unimolecular reaction rate theories and thereby construct a reaction mechanism useful for detailed chemical kinetic modeling of alumi num combustion in HCl and chemical vapor deposition using AlCl3 in H-2. Tn the few cases where previous experimental or theoretical results have been published, the present work is consistent with previous work.