Vector correlation in the He + H 2+ → HeH + + H reaction: A quasi-classical trajectory study on two potential energy surfaces

Abstract

The vector correlation in the reaction He + H 2 + → HeH + + H at a collision energy of 34.6 kcal/mol (1.5 eV) has been calculated by means of quasi-classical trajectory method on two potential energy surfaces (PESs), one from PPA PES [P. Palmieri, C. Puzzarini, V. Aquilanti, G. Capecchi, S. Cavalli, D. De Fazio, A. Aguilar, X. Gimenez, J. M. Lucas, Mol. Phys. 98 (2000) 1835], and the other XL PES [W.W. Xu, X.G. Liu, Q.G. Zhang, Chem. Phys. Lett. 464 (2008) 92]. We calculated in the center of mass frame the distribution angle between k and j′, P( θ r ), the distribution of dihedral angle P( ϕ r ), and the angular distribution of product rotational vectors in the form of polar plots in θ r and ϕ r . Four polarization-dependent differential cross-sections are also calculated. The results calculated on the two PESs indicate that the rotational polarization of product demonstrates different characters, which may be ascribed to the different constructions of the two PESs.