Vibrational and rotational excitation effects of the N(2D) + D2(X1Σg+) → ND(X3Σ+) + D(2S) reaction

Abstract

ABSTRACTThe effects of the rovibrational excitation of reactants in the N(2D) + D2(X1Σg+) → ND(X3Σ+) + D(2S) reaction are calculated in a collision energy range from the threshold to 1.0 eV using the time-dependent wave packet approach and a second-order split operator. The reaction probability, integral cross-section, differential cross-section and rate constant of the title reaction are calculated. The integral cross-section and rate constant of the initial states v = 0, j = 0, 1, are in good agreement with experimental data available in the literature. The rotational excitation of the D2 molecule has little effect on reaction probability, integral cross-section and the rate constant, but it increased the sideways and forward scattering signals. The vibrational excitation of the D2 molecule reduced the threshold and broke up the forward–backward symmetry of the differential cross-section; it also increased the forward scattering signals. This may be because the vibrational excitation of the D2 molecule reduced the lifetime of the intermediate complex.