We compare the use of asymptotic normalization coefficients ~ANC’s! and spectroscopic factors determined from peripheral transfer reactions for determining the overall normalization of peripheral direct radiative capture reaction processes. We demonstrate that ANC’s provide a natural way to parametrize the rates of both peripheral transfer and direct capture reactions. Furthermore, ANC’s inferr...

The growth of gold thiolate nanoparticles can be affected by the solvent and the R group on the ligand. In this work, the difference between methanol and benzene solvents as well as the effect of alkyl (methyl) and aromatic (phenyl) thiols on the reaction energies and barrier heights is investigated theoretically. Density functional theory (DFT) calculations using the BP86 functional and a trip...

The autoignition of the catalytic reaction of hydrogen/air mixtures on thin palladium wires is analyzed in this paper. The reduced heterogeneous kinetics is modeled with a mechanism that includes the dissociative adsorption of both reactants, together with three surface reactions of the Langmuir–Hinshelwood type, and the desorption reaction of the adsorbed product, H2O(s). We show that for the ...

The intermolecular hydroamination of allenes occurs readily with hydrazide nucleophiles, in the presence of 3-12% Ph(3)PAuNTf(2). Mechanistic studies have been conducted to establish the resting state of the gold catalyst, the kinetic order of the reaction, the effect of ligand electronics on the overall rate, and the reversibility of the last steps in the catalytic cycle. We have found the ove...

The measurements of the overall bicyclic peroxy radical + NO rate constant for the 1,3,5-trimethylbenzene (1,3,5-TMB) system and of the nitrate product yields for the benzene, toluene, p-xylene, and 1,3,5-TMB systems were performed via the turbulent flow chemical ionization mass spectrometry technique. While the overall rate constant was found to be consistent with the value used in the most de...

The theoretical treatment of chemical reactions inevitably includes the integration of reaction pathways. After reactant, transition structure, and product stationary points on the potential energy surface are located, steepest descent reaction path following provides a means for verifying reaction mechanisms. Accurately integrated paths are also needed when evaluating reaction rates using vari...