Unimolecular Decomposition of Methyltrichlorosilane: RRKM Calculations
نویسندگان
چکیده
منابع مشابه
High level ab initio, DFT, and RRKM calculations for the unimolecular decomposition reaction of ethylamine
The mechanism for the decomposition reaction of ethylamine, CH 3 CH 2 NH 2 , was investigated using high level ab initio and DFT calculations. Optimized geometries were fully optimized at MP2 and B3LYP levels of theory using 6-31G(d) and 6-31+G(d) basis sets. Single point energies were determined at G3MP2B3 and G3B3 levels of theory. Thermodynamics properties, activation energies, enthalpies an...
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Using a recently reported double many-body expansion potential energy surface, quasi-classical, statistical mechanics, and quantum resonance calculations have been performed for the HN(2) system by focusing on the determination of bimolecular (N + NH and H + N(2)) and unimolecular (decomposition of HN(2)) rate constants as well as the relevant equilibrium constants.
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In recent years we have witnessed tremendous progress in our understanding of unimolecular reactions on a fully state-resolved level. Here we describe recent state-resolved experimental studies of resonances in unimolecular reactions, focusing on the transition from isolated to overlapping resonances. Depending on the well depth and extent of intramolecular vibrational energy redistribution, th...
متن کاملEffective Hamiltonian models and unimolecular decomposition.
Partitioning Hilbert space into two subspaces by using orthogonal projection operators yields compact forms for effective Hamiltonians for each of the subspaces. When one (the Q space) contains molecular bound states and the other (the P space) contains dissociative continua, a simple form for the non-Hermitian Q-space effective Hamiltonian, H(eff), can be obtained, subject to reasonable approx...
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The unimolecular decomposition of 2,5-dimethylfuran (DMF), a promising next-generation biofuel, was studied at the CBS-QB3 level of theory. As most of its decomposition routes remain unknown, a large number of pathways were explored: initial C-H bond fission, biradical ring opening, H-atom and CH(3)-group transfers involving carbene intermediates. Based on the computed potential energy surfaces...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry
سال: 1994
ISSN: 0022-3654,1541-5740
DOI: 10.1021/j100079a018