Metastable He*(21S,23S) atomic beams at thermal energies have been used more frequently as soft surface probes recently. Due to the He*J< surface (M) interactions there is a certain probability I' of He being deexcited in front of the surface. The deexcitation energies (E* = 20.6 and 19.8 eV respectively for He * 1 -2 S and -23S) that are released are sufficient to ionize electrons of surfaces....

We report a detailed dynamics and kinetics study of the title reaction over the range of translational energies 0.418 e Etr/kJ mol-1 e 62.760 by employing the quasiclassical trajectory method and a recently reported double many-body expansion potential energy surface for ground-state HO3. A comparison of the calculated thermal rate constants with the available experimental results is also prese...

The aim of this study was to analyse the dynamics of O(D)þH2/D2 reactions using quasiclassical trajectory calculations on a double-valued potential energy surface for H2O. Produced on the photodissociation of stratospheric ozone, the excited oxygen atom is a highly reactive species whose chemistry plays a key role in the ozone depletion cycle. In order to make comparisons with experiment, we st...

The equilibrium structure and potential energy surface of dilithium monoxide, Li2O, have been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD~T!, with basis sets of doublethrough quintuple-zeta quality. The effects of core–electron correlation on the calculated molecular parameters were investigated. The vibrational–rotational energy levels of the LiOLi...

In this paper we report some investigations on the problem of controlling isomerization for small polyatomic non–rigid molecules, using the LiNC/LiCN system as an example. Two methods of control in the classical ensemble of LiNC/LiCN system are described and analyzed by performing computer simulations for the corresponding canonical ensemble. The first method is based on controlling the total e...

A new, global analytical potential energy surface is constructed for the X A8 electronic ground state of HOCl that accurately includes the HClO isomer. The potential is obtained by using accurate ab initio data from a previously published surface @Skokov et al., J. Chem. Phys. 109, 2662 ~1998!#, as well as a significant number of new data for the HClO region of the surface at the same multirefe...

We summarize and discuss some of the available experimental and theoretical data important for understanding the role played by subsurface sites in dissociative chemisorption calculations for the H2/Pd(111) system. Then we use a semi-empirical potential energy surface (PES) to model the interaction of a H2 molecule impinging on a Pd(111) surface. The London-Eyring-Polanyi-Sato (LEPS) constructi...

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 ...