Theoretical Study of the Reagent Rotational Excitation Dependence for the Reactions Li + TF (v=0, j=0-5) → LiF + T

A quasiclassical trajectory calculation is carried out to investigate the effect of reagent rotational excitation on product rotational polarization in the reactions Li + TF(v=0, j=0-5) → LiF + T. It is found that the reagent rotational excitation slightly effect the product rotational alignment. However, the product rotational orientation becomes stronger and stronger with the increase of the reagent rotational quantum number from j=0 to j=5. The reaction mechanism for the title reactions changes from direct for j=0-1 to indirect for j=2-5.

Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

A first quasiclassical trajectory calculation for the reaction H + OCl OH + Cl, HCl + O has been carried out on the ground 11A' potential energy surface (PES) at the collision energy of 7.6 kcal/mol. The stereodynamics and product state distributions were focused on computation and analysis. It was found that, for both the OH and HCl products, the product rotational alignment and orientation were very weak. Most of the OH products are at lower vibrational levels. The HCl products dominantly populate in the ground vibrational state v'=0. Inverted rotational state distributions were found in each of the vibrational state for both the OH and HCl products. As a consequence, the title reaction takes place dominantly through an indirect mechanism involving a long-lived complex.

Effect of Reagent Vibrational Excitation on Product Rotational Polarization in Reactions Li + DF (v=0-3, j=0) → LiF(v', j') + D

A quasiclassical trajectory calculation is carried out to investigate the effect of reagent vibrational excitation on product rotational polarization in the reactions Li + DF (v=0-3, j=0) ---> LiF(v', j') + D. It is found that the reagent vibational excitation highly enhanced the product rotational alignment, however, the enhancement is not monotonically increasing with the gradual increase of the vibrational quantum number from v=0 to v=3. The product rotational orientation varies from the negative to positive direction ofyaxis with the increasing vibrational quantum number from v=0 to v=3.

QUASICLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ba + HI

This paper reports the results of quasiclassical trajectory calculation on extended London-Eyring-Polanyi-Sato potential energy surface for the reaction between Ba atom and HI . The rotational distribution, vibrational distribution, reaction cross section, and rotational alignment are all obtained and they are under detailed discussion for product BaI . The calculated results are in good agreement with the experimental results.

Temperature Dependences in the O + OH → O2 + H Reaction. Quasiclassical Trajectory Calculation

The reaction O + OH → O2 + H in conditions of combustion of hydrocarbons and polymers was modelled by using the method of quasiclassical trajectories. The potential energy surface was determined by the multiconfiguration interaction method and fitted with the analytical form of the extended LEPS function. Attention was paid to the mean values of the vibrational and rotational quantum numbers of O2 molecules and their temperature dependence. The temperature dependence of the mean lifetime of the OOH collision complex was also examined. The calculated rate constants were analyzed and compared with the experimental data over the temperature region of the combustion processes.