The complex-formation dynamics of O + H(D)2+ (v = 0,1; j = 0) reactions on 12A'' and 12A′

Abstract

The reactions O + H(D)2+ are studied based on the ground state potential energy surface (PES) 12A″ and the first excited PES 12A′. Both two potential energy surfaces comprise deep wells during the minimum energy reaction path. The average lifetimes of the complex-formation of the title reactions as a function of translational energy are calculated. The results indicated that the average lifetime of the complex-formation decreases with the increasing of collision energy for the two potential energy surfaces. There are two kinds of reaction mechanisms, one is direct reaction mechanism; another is indirect one. The indirect mechanism is dominated for all the collision energies studied. However, with the increasing of the collision energy, the direct reaction mechanism becomes more and more pronounced. Besides, the influences of reagent vibrational excitation and isotopic effect on the scalar properties and vector properties are studied in detail respectively in this work. The reagent vibrational excitation enhances the number of the direct reactive trajectories remarkably on 12A″, though it has nearly no influence on the average lifetime of the complex formation. In strong contrast, the reagent vibrational excitation suppresses the number of indirect reactive trajectories and reduces the average lifetime of the complex formation on the 12A′. The isotopic substitution has no influence on the scalar properties; however, it affects the vector properties strongly.