Effects of reagent rotation and vibration on H + OH (υ, j)→ O + H2.

The dynamics of the reaction H + OH → O ((3)P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality (3)A' and (3)A″ potential energy surfaces (PESs). Accurate OH (υ, j) state resolved cross sections and rate constants on both potential energy surfaces are presented and fitted for OH at (υ = 0, j = 0-16) and (υ = 1, j = 0-6). The cross sections were calculated for different collisional energies (Ec), ranging from the threshold energy at each specific rovibrational state up to 1.

Dynamics of H2 dissociation on the 1/2 ML c(2 × 2)-Ti/Al(100) surface.

The dissociation of H(2) on Ti-covered Al surfaces is relevant to the rehydrogenation and dehydrogenation of the NaAlH(4) hydrogen storage material. The energetically most stable structure for a 1/2 monolayer of Ti deposited on the Al(100) surface has the Ti atoms in the second layer with a c(2 × 2) structure, as has been confirmed by both low-energy electron diffraction and low-energy ion scattering experiments and density functional theory studies. In this work, we investigate the dynamics of H(2) dissociation on a slab model of this Ti/Al(100) surface.

A theoretical and experimental study on translational and internal energies of H2O and OH from the 157 nm irradiation of amorphous solid water at 90 K.

The photodesorption of H(2)O in its vibrational ground state, and of OH radicals in their ground and first excited vibrational states, following 157 nm photoexcitation of amorphous solid water has been studied using molecular dynamics simulations and detected experimentally by resonance-enhanced multiphoton ionization techniques. There is good agreement between the simulated and measured energy distributions. In addition, signals of H(+) and OH(+) were detected in the experiments.