The effects of vibrational quantum numbers on cross sections and rate constants in atom-molecule reactions

In this thesis, reactions of vibrationally excited ND molecule with H atom have been investigated. These chemical reactions proceed via two pathways: a) Depletion of ND with H; b)Exchange of ND with H. So, we present the time-dependent wave packet quantum scattering calculations of initial-state-resolved reaction probabilities, integral cross sections, initial state selected reactions rate constants and thermal rate constant for excange and depletion channels of the title reaction. Calculations have been carried out on the modified NH2 potential energy surface (PES) for the excited state by using Centrifugal Sudden (CS) approximation