نتایج جستجو برای: rrkm theory
تعداد نتایج: 782216 فیلتر نتایج به سال:
Singlet and triplet potential energy surfaces for the reactions of oxygen atoms ((3)P and (1)D) with CF(3)CN have been studied computationally to evaluate the reaction mechanisms, possible products, and rate constants. On the triplet surface, six kinds of pathway are revealed, namely: direct fluorine abstraction, C-addition/elimination, N-addition/elimination, substitution, insertion and F-migr...
An intramolecular theory of the unusual mass-independent isotope effect for ozone formation and dissociation is described. The experiments include the enrichment factor, its dependence on the ambient pressure, the ratio of the formation rates of symmetric and asymmetric ozone isotopomers, the enrichment of ozone formed from heavily enriched oxygen isotopes, the comparison of that enrichment to ...
The gas-phase reaction of boron monoxide (BO; XΣ) with methylacetylene (CH3CCH; XA1) was investigated experimentally using crossed molecular beam technique at a collision energy of 22.7 kJ mol−1 and theoretically using state of the art electronic structure calculation, for the first time. The scattering dynamics were found to be indirect (complex forming reaction) and the reaction proceeded thr...
The mechanism for the C(3P) + C2H3 reaction has been studied via ab initio calculations to investigate possible formations of C3H2 and C3H isomers in an extraterrestrial environment, combustion processes, and CVD. The C(3P) + C2H3 reaction, which produces C3H3 radical intermediates on the ground-state potential energy surface (PES), is studied employing the B3LYP/6-311G(d,p) and RCCSD(T)/6-311+...
The reaction of protonated methionine with the lowest electronically excited state of molecular oxygen O(2)(a(1)Δ(g)) was studied in a guided ion beam apparatus, including the measurement of reaction cross sections over a center-of-mass collision energy (E(col)) range of 0.1-2.0 eV. A series of electronic structure and RRKM calculations were used to examine the properties of various complexes a...
Binary collisions of ground state carbon atoms, C(3P j), with benzene, C6H6(XA1g), and of phenyl radicals, C6H5(XA1), with methylacetylene, CH3CCH(XA1), were investigated in crossed beam experiments, ab initio calculations, and via RRKM theory to elucidate the underlying mechanisms of elementary reactions relevant to the formation of polycyclic aromatic hydrocarbons (PAHs) in extraterrestrial e...
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