ROTATIONAL ALIGNMENT OF PRODUCT MOLECULES FROM THE REACTION Ca plus HCl→CaCl plus H

The product rotational polarization in the Ca + HCl -> CaCl + H reaction at collision energy of 20 kcal/mol has been studied via the quasiclassical trajectory method on a new ab initio potential surface. The P(theta(r)) distribution of angle between k and j', and the dihedral angular distribution P(Phi(r)) characterizing k-k'-j' correlation are discussed, the angle distribution P(theta(r), Phi(r)) of product rotational vectors in the form of polar plot in theta(r) and Phi(r) are shown. Furthermore, four PDDCSs (2 pi/sigma)(d sigma(00)/d omega(t)), (2 pi/sigma)(d sigma(20)/d omega(t)), (2 pi/sigma)(d sigma(22)+/d omega(t)) and (2 pi/sigma)(d sigma(21)-/d omega(t)) are also presented. The present calculations reveal that the product rotational alignment is very strong. Finally, the state distributions of the product CaCl are investigated. The results showed that the CaCl product was formed with high vibrational and rotational excitation.