We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance, and whose parameters can be tuned by varying the laser intensity and wavelength. We present analytic expressions for the potential energy surfaces, thereby p...

Highly porous, crystalline zeolite catalysts are used industrially to catalyze the conversion of methanol to gasoline. We have performed a picosecond spectroscopic study providing insights into both the structure and the dynamics of methanol adsorbed to acid zeolites. We reveal the adsorption structure of methanol at the catalytically reactive site and show that the reaction of this complex in ...

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 ...

We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynamics that are currently unavailable from experime...

Thermal rate constants are calculated for the H + CH(4) --> CH(3) + H(2) reaction employing the potential energy surface of Espinosa-Garcia (Espinosa-Garcia, J. J. Chem. Phys. 2002, 116, 10664). Two theoretical approaches are used. First, we employ the multiconfigurational time-dependent Hartree method combined with flux correlation functions. In this way rate constants in the range 225-400 K a...

The Diels–Alder reaction is a powerful tool in organic synthesis and in the chemical industry. Recently an increased attention has been focused on the development of green methods for the purpose of improving rate and selectivity of this reaction. In recent years, ionic liquids (ILs) have gained a lot of attention as green solvents in organic synthesis and other chemical processes. This is main...

In this paper, we discuss the experimental technique for real-time measurement of the lifetimes of the collision complex of bimolecular reactions. An application to the atom-molecule Br + I, reaction at two collision energies is made. Building on our earlier Communication [J. Chem. Phys. 95, 7763 ( 1991)], we report on the observed transients and lifetimes for the collision complex, the nature ...

A linearized approximation to the semiclassical initial value representation ~SC-IVR!, referred to herein as the LSC-IVR, was used by us in a recent paper @J. Chem. Phys. 108, 9726 ~1998!# to calculate reactive flux correlation functions for a model of a chemical reaction on a single potential energy surface. This paper shows how the LSC-IVR—which is much easier to apply than the full SC-IVR be...

introduction: it is believed that injury potential has a regulatory role in wound healing process and the application of exogenous electrical stimulation may serve to mimic the natural endogenous bioelectric current so that can improve the wound healing. up to now, this hypothesis has not been researched in surgically acute wounds. materials and methods: thirty nine male guinea pigs were random...

Scanning Impedance Microscopy (SIM) is one of the novel scanning probe microscopy (SPM) techniques, which has been developed to taking image from sample surface, providing quantitative information with high lateral resolution on the interface capacitance, and investigating the local capacitance–voltage (C–V) behavior of the interface and AC transport properties. The SIM is an ordinary AFM equip...