Abstract
In the (harpooning) reaction Ca(1P) + HCl → CaCl(A2Π,B2Σ+) + H we study the effect of the long-range interactions between the multipole moments of HCl and the quadrupole moment of the Ca(1P) atom, using semiclassical dynamics. The relative translational motion of the reagents is described by classical trajectories, while the rotation of HCl and the evolution of the Ca(1P) state are treated quantum mechanically. We pay special attention to the influence of the alignment of the Ca(1P) state, investigated experimentally by Rettner and Zare [J. Chem. Phys. 1982, 77, 2416]. We find orbital following when this excited state is polarized parallel (Σ) to the initial velocity vector, and we obtain adiabatic and nonadiabatic transitions into the Σ substate when the Ca(1P) atom is initially polarized perpendicular (Π) to the beam. Simultaneously, there is a strong tendency of HCl to become orientationally localized, with H toward Ca. It is the anisotropy of the adiabatic potential energy surfaces and the polarizatio...
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