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

Abstract

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(θ r ) distribution of angle between k and j′, and the dihedral angular distribution P(Φ r ) characterizing k - k′ - j′ correlation are discussed, the angle distribution P(θ r , Φ r ) of product rotational vectors in the form of polar plot in θ r and Φ r are shown. Furthermore, four PDDCSs (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt) and (2π/σ)(dσ21-/dωt) 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.