Abstract
The quenching reaction Na(3p) + H2 → Na(3s) + H2 calculations were performed using the time-dependent wave packet method based on the nonadiabatic potential energy surface (PES) reported by Wang et al. The dynamical properties, such as reaction probability, integral cross-section and rate constants, are calculated at the state-to-state level of theory and compared with the reaction and non-reaction processes. The results indicated that the potential well on the V 22 PES has a great influence on the oscillation structures on the reaction probability. In addition, the vibrational state-resolved reaction probability and integral cross-section show that the products are mainly distributed in the vibrationally excited state of Na(3s) + H2 (v′ = 3). The quenching efficiency increases slightly with the increase of temperature. Highlights The quenching reaction Na(3p) + H2 → Na(3s) + H2 is studied using the quantum mechanical method, and the dynamics properties, such as reaction probability, integral cross-section and rate constant, are reported. The oscillation structures on the reaction probability curves are analysed in detail. The vibrational state distribution of the product is reported.
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