Molecular-Dipole Deformation as a Collective Variable in Charge-Changing Ion-Atom Collisions

Abstract

The molecular dipole moment along the internuclear line is treated as a collective coordinate to describe the sharing of electrons in slow atomic collisions. With use of the constrained Hartree-Fock method, potential energy surfaces for Li-F and ${(\mathrm{H}\mathrm{e}\ensuremath{-}\mathrm{H}\mathrm{e})}^{2+}$ are calculated as a function of the internuclear separation and the dipole deformation. This offers a conceptual framework to view a charge-changing process as the motion along a path in the energy surface. Consequences for the molecular orbitals are discussed.