Rainbow Scattering in Rotationally Inelastic Collisions of HCl and H2
Journal of Chemical Physics
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We examine rotational transitions of HCl in collisions with H2 by carrying out quantum mechanical close-coupling and quasi-classical trajectory (QCT) calculations on a recently developed globally accurate full-dimensional ab initio potential energy surface for the H3Cl system. Signatures of rainbow scattering in rotationally inelastic collisions are found in the state resolved integral and differential cross sections as functions of the impact parameter (initial orbital angular momentum) and final rotational quantum number. We show the coexistence of distinct dynamical regimes for the HCl rotational transition driven by the short-range repulsive and long-range attractive forces whose relative importance depends on the collision energy and final rotationalstate, suggesting that the classification of rainbow scattering into rotational and l-type rainbowsis effective for H2 + HCl collisions. While the QCT method satisfactorily predicts the overall behavior of the rotationally inelastic cross sections, its capability to accurately describesignatures of rainbow scattering appears to be limited for the present system.
Atomic, Molecular and Optical Physics | Physical Chemistry
Rainbow Scattering in Rotationally Inelastic Collisions of HCl and H2.
Journal of Chemical Physics, 154(10),