State-to-state dynamical studies of the C+ + H2(v = 0, j = 0) → CH+ + H reaction using time-dependent wave packet method

Abstract

The quantum state-resolved dynamics studies of the C+ + H2(v = 0, j = 0) → CH+ + H reaction were carried out using time-dependent wave packet method based on the potential energy surface (PES) reported by Li et al. The dynamics properties such as reaction probability, integral cross section, differential cross section, the rovibrational state distribution of product and rate constant were calculated and compared with available theoretical and experimental values. The results indicated that present values are in general good agreement with the experimental data. The forward–backward symmetry scattering signals shows that the “complex-forming” reaction mechanism dominates the title reaction. The rate constants of the initial state (v = 0, j = 0) were studied in the temperature range from 10 to 5000 K. The results indicated that the rate constant sharply increases with the increase of temperature.