Quantum mechanical capture/phase space theory calculation of the rate constants for the complex-forming CH + H(2) reaction.

Six-dimensional wave packet calculations on an accurate potential energy surface are used to obtain the quantum mechanical capture (QM C) probabilities for CH + H(2) corresponding to a variety of total angular momenta and internal reactant states. Rate constant calculations are made feasible by employing a Monte Carlo based sampling procedure. The QM C probabilities alone are also used to estimate the high pressure CH + H(2) rate constants corresponding to stabilization or CH(3) formation.

Quantum dynamics study of the dissociative photodetachment of HOCO-.

Six-dimensional wave packet calculations are carried out to study the behavior of HOCO subsequent to the photodetachment of an electron from the negative anion, HOCO-. It is possible to form stable and/or long-lived HOCO complexes, as well as the dissociative products OH+CO and H+CO2. A variety of observables are determined: the electron kinetic energy (eKE) distributions associated with the OH+CO and H+CO2 channels, the correlated eKE and product translational energy distribution for the OH+CO channel, and product branching ratios.

Theoretical study of the complex-forming CH + H2 --> CH2 + H reaction.

The complex-forming CH + H2 --> CH2 + H reaction is studied employing a recently developed global potential energy function. The reaction probability in the total angular momentum J = 0 limit is estimated with a four-atom quantum wave packet method and compared with classical trajectory and statistical theory results. The formation of complexes from different reactant internal states is also determined with wave packet calculations.

Quantum States of hydrogen and its isotopes confined in single-walled carbon nanotubes: dependence on interaction potential and extreme two-dimensional confinement.

Quantum mechanical energy levels are computed for the hydrogen molecule and its homonuclear isotopes confined within carbon nanotubes of various sizes and structures using three different interaction potentials. Two translational and two rotational degrees of freedom are treated explicitly. We study the dependence on the interaction potential and the size of the nanotube of several features, including zero-pressure quantum sieving selectivities, ortho-para energy splittings, and wave function characteristics.

Quantum wave packet and quasiclassical trajectory studies of OH+CO: influence of the reactant channel well on thermal rate constants.

We study the OH+CO-->H+CO2 reaction with both six-dimensional quantum wave packets (QM) and quasiclassical trajectories (QCT), determining reaction probabilities and thermal rate constants (or coefficients), and studying the influence of the reactant channel hydrogen-bonded complex well on the reaction dynamics. The calculations use the recently developed Lakin-Troya-Schatz-Harding (LTSH) ground electronic state potential energy surface, along with a modified surface developed for this study (mod-LTSH), in which the reactant channel well is removed. Our results show that there can be significant differences between the QM and QCT descriptions of the reaction for ground-state reactants and for energies important to the thermal rate constants.

Quantum dynamics of vibrationally activated OH-CO reactant complexes.

A six-dimensional wave packet study of the unimolecular decay of vibrationally activated OH-CO reactant channel complexes is presented. The ab initio based Lakin-Troya-Schatz-Harding potential energy functions for the A' and A" states are employed. Good agreement with the experimental product distributions and lifetimes of Pond and Lester is found.