In spite of the usefulness of concepts related to reactivity, finding of a universally applicable recipe is hampered by the very nature of the problem, reactants behave differently under the influence of different reactants. Key elements in producing this diversity are degeneracy, and the irrelevance of asymptotic behavior for understanding equilibrium points on the potential energy surface. Si...

Ultrafast laser spectroscopy has extended reaction-dynamic studies into the dcosecond and femtosecond time domain. allowing for experimintal observations of transitory fragments that occur during collision or half-collision. This ability to observe molecular reactions allows real-time viewing of energy redistributions, measurements of state-to-state rates, and tests of microscopic statistical t...

The potential-energy surface for has been computed at the HF/6-311G** and MP2/6-311G** levels. The calculated H É 2 results conÐrm that trans-planar HOSO is a transition state but not a stable structure. The decomposition channel for the HOSO adduct has been studied by analysing the transition states and stationary points. The kinetic stimulus for the rearrangement and dissociation of the radic...

The mechanisms of formation of a metastable defect isomer of fullerene C 60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the " dynamic " Stone-Wales transformation at a high (sufficient for overcoming potential barriers) temperature can differ from the two " adiabatic " transformation paths discussed in the literature. This behavior is du...

Using, for the first time, configuration-constrained potential-energy-surface calculations with the inclusion of β6 deformation, we find remarkable effects of the high order deformation on the high-K isomers in No, the focus of recent spectroscopy experiments on superheavy nuclei. For shapes with multipolarity six, the isomers are more tightly bound and, microscopically, have enhanced deformed ...

The IBr fragment rotational state distributions that result when the NeIBr van der Waals molecule undergoes vibrational predissociation have been measured in a pump-probe laser-induced fluorescence experiment. Independent of initial vibrational state and the number of quanta of vibrational energy lost from the I-Br coordinate, the rotational distributions extend over the full range of energetic...

Dissociative photodetachment ~DPD! of the molecular anion HOCO is used to probe the potential energy surface for the OH1CO→H1CO2 reaction. The HOCO anion, formed by electron impact on an expansion of CH41N2O1CO, is characterized for the first time in these experiments by photoelectron spectroscopy and photoelectron angular distribution measurements. Photodetachment of HOCO is found to produce H...

0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.05.043 * Corresponding author. Fax: +1 305 348 3772. E-mail address: [email protected] (A.M. Mebel). Ab initio G3(MP2,CC)//B3LYP/6-311G calculations have been performed to investigate the C2H + C6H6 and C4H3 + C4H4 reactions on the C8H7 potential energy surface. The results demonstrate that C2H reacts with benzene without ...