Vector correlations study of the reaction N(2D)+H2(X1Σ+g)→NH(a1∆)+H(2S) with different collision energies and reagent vibration excitations

摘要

Vector correlations of the reaction N(2D)+H2(X1Σ+g )→NH(a1∆)+H(2S) are studied based on a recent DMBE-SEC PES for the first excited state of NH2 [J. Phys. Chem. A 114 9644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v=0–5 and j=0 states in a wide collision energy range (10–50 kcal/mol). The integral cross section could be increased by H2 vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H–H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P(θr ), P(φr ), and P(θr ,φr ).