The unimolecular decomposition of the C6H5 radical has been studied by ab initio molecular orbital and statistical-theory calculations. Three low-energy decomposition channels, including the commonly assumed decyclization/fragmentation process yielding n-C4H3 + C2H2, have been identified. With a modified Gaussian-2 method of Mebel et al. (ref 17), the energy barrier for the decyclization of C6H...

The cyclopentadienyl radical decomposition has been studied in detail by high-level correlation MO methods combined with multichannel RRKM rate constant calculations. The product channels of the reaction were examined by calculating their pressure-dependent branching rate constants. The overall reaction rate has been shown to be controlled by the first transition state corresponding to 1,2-hydr...

The reactants, clusters, transition structures, and products for thevarious channels for the thermal decomposition of SiHkCl,, were optimized at the HF/6-31G(d) and MP2/6-31G(d,p) levels. The electron correlation contributions were calculated at the MP4/6-3 lG(d,p), MP4/6-31+G(Zdf,p), MP2/6-31 ++G(3df,3pd), and G-2 levels of theory. In the decomposition of SiH4, SiH2 + H2 is favored over SiH3 +...

Thermodynamic measurements on BaMoO4, BaMoO3 and BaMo3O10 are reported, that served as input for the development of a thermodynamic model Ba-Mo-O system using CALPHAD methodology. The valence states molybdenum in BaMoO4 were confirmed to be VI IV, respectively, from X-ray Absorption Near Edge Structure Spectroscopy at Mo K-edge. heat capacity low temperatures these compounds was obtained therma...

C4F7N, C5F10O, etc., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, COF2. Based on the first-principles calculation method density functional theory (DFT), adsorption characteristics intrinsic state graphene Mo-doped adsorbing SF6 its substitute gas decomposition are calculated analyzed....

A zirconia-based catalyst with controlled crystalline phases is synthesized through a simple thermal decomposition of parent UiO-66 single precursor. The introduction Ti(IV) and Hf(IV) cation into the Zr(IV) framework has been successfully obtained to tune photocatalytic activity over methyl orange (MO) solution. Their resulting phases, morphologies, elemental analysis, band gap values, surface...

Let R be a commutative ring and let ? Z n the zero divisor graph of id="M2"> R , whose vertices are nonzero divisors id="M3"> such that two id="M4"> u , v adjacen...

 ABSTRACTBackground: An electron beam generated X-ray spectrum consists of characteristic X-ray and continuous bermsstrahlung. The aim of this research is calculating and comparing X-ray spectra for different target filter of mammograms. Materials and Methods: Monte Carlo is a very powerful tool to simulate a series of different target-filter assembly in order to calculate the X-ray spectra. MC...