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Quasiclassical trajectory calculations on a six-dimensional, analytically constructed potential energy surface have been used to assess the selectivity of reactant vibrational and rotational energy on reactive cross sections for the reaction OH + Cl2 - HOCl + Cl.

The molecular geometries, conformational energies, and zero-point energies of di(trimethylsilylene)methylene are obtained from high-level quantum chemistry calculations. Molecular mechanics and Monte Carlo calculations for isolated polymer chains together with molecular dynamics runs for the modeled dimer have provided excellent results in terms of conformational and thermodynamic properties.

Geometries for possible transition states and energy minima of the potential-energy surface for the reaction between BrO and CIO radicals and for conformers of CIOOBr peroxide are identified and harmonic frequency calculations are carried out. The results of the study assist in the qualitative understanding of the mechanism and kinetics of BrO + CIO reaction.