Quasi-Classical Trajectory Study on He+H-2(+)/D-2(+)/T-2(+) Reactions

摘要

The trajectory calculations of He+H-2(+), He+D-2(+) and He+T-2(+) reactions on the Palmieri potential energy surface (Palmieri et al., Mol Phys, 2000, 98, 1835) have been carried out to study the isotope effect on stereodynamics at the collision energy of 50 kcal/mol. The distributions of dihedral angle P (phi(r)) and the distributions of angle between (k) over right arrow and (j) over right arrow, P (theta(r)) are discussed. The product rotational alignment parameters < P-2((j) over right arrow'.(k) over right arrow)> for the title reactions are compared with the mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in theta(r) and phi(r) are calculated. The calculations indicate that the stereodynamics properties of the title reactions are sensitive to the mass factor and the long range interaction of ionmolecule reaction.