Statistical adiabatic channel model/classical trajectory (SACM/CT) calculations have been performed for transitional mode dynamics in the simple bond fission reactions of C(6)H(6)(+) --> C(6)H(5)(+) + H and n-C(6)H(5)C(4)H(9)(+) --> C(7)H(7)(+) + n-C(3)H(7). Reduced-dimensionality model potentials have been designed that take advantage of ab initio results as far as available. Average anisotrop...

Time-resolved kinetic studies of the reaction of silylene, SiH2, with SO2 have been carried out in the gas phase over the temperature range 297-609 K, using laser flash photolysis to generate and monitor SiH2. The second order rate coefficients at 1.3 kPa (SF6 bath gas) fitted the Arrhenius equation: log(k/cm(3) molecule(-1) s(-1)) = (-10.10 ± 0.06) + (3.46 ± 0.45 kJ mol(-1))/RT ln 10 where the...

The different HCN elimination pathways from vinyl cyanide (VCN) are studied in this paper using RRKM, Kinetic Monte Carlo (KMC), and quasi-classical trajectory (QCT) calculations. A new HCN elimination pathway proves to be very competitive with the traditional 3-center and 4-center mechanisms, particularly at low excitation energies. However, low excitation energies have never been experimental...

The mechanism for OH and NO3 radical-initiated oxidation reactions of methyl methacrylate (MMA) was investigated by using density functional theory (DFT) molecular orbital theory. Geometrical parameters of the reactants, intermediates, transition states, and products were fully optimized at the B3LYP/6-31G(d,p) level. Detailed oxidation pathways were presented and discussed. The rate constants ...

The degradation of indene is investigated using molecular dynamics (MD) with the ReaxFF force field and RRKM theory. Microcanonical rate constants are obtained over a broad energy range (8–25 eV). There agreement between results calculations at lower energies, while larger higher energies. At energies there also values by expressions for photodegradation polyaromatic hydrocarbons from literatur...

Transition state theory (TST) 1 is the most widely used theory for calculating rates of bimolecular eactions occurring in the gas phase and in condensed phases. TST is also incorporated into the widely used RRKM theory for unimolecular reactions. The popularity of TST is largely due to its simplicity and its usefulness for correlating trends in reaction rates in terms of easily interpreted quan...