Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constant Calculations
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منابع مشابه
Theoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 3. Reaction rate constant calculations.
The rate constants for the gas-phase reactions in the silicon carbide chemical vapor deposition of methyltrichlorosilane (Ge, Y. B.; Gordon, M. S.; Battaglia, F.; Fox, R. O. J. Phys. Chem. A 2007, 111, 1462.) were calculated. Transition state theory was applied to the reactions with a well-defined transition state; canonical variational transition state theory was applied to the barrierless rea...
متن کاملTheoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 1. Thermodynamics.
Structures and energies of the gas-phase species produced during and after the various unimolecular decomposition reactions of methyltrichlorosilane (MTS) with the presence of H2 carrier gas were determined using second-order perturbation theory (MP2). Single point energies were obtained using singles + doubles coupled cluster theory, augmented by perturbative triples, CCSD(T). Partition functi...
متن کاملTheoretical study of the pyrolysis of methyltrichlorosilane in the gas phase. 2. Reaction paths and transition states.
The kinetics for the previously proposed 114-reaction mechanism for the chemical vapor deposition (CVD) process that leads from methyltrichlorosilane (MTS) to silicon carbide (SiC) are examined. Among the 114 reactions, 41 are predicted to proceed with no intervening barrier. For the remaining 73 reactions, transition states and their corresponding barrier heights have been explored using secon...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp911673h