Electron-Nuclear Dynamics of atomic and molecular collisions: Charge exchange and energy loss

Remigio Cabrera-Trujillo, John R. Sabin, Yngve Ohrn, Erik Deumens
(Departments of Physics and Chemistry, University of Florida, POB 118435, Gainesville, FL, 32611-8435)

Processes like electron exchange (capture and loss), bond breaking, and chemical reactions are difficult to visualize and treat in a time-independent approach. In this work, we present the Electron-Nuclear Dynamics (END) method for the study of time-dependent scattering processes. The END is a general approach for treating time-dependent problems which includes the dynamics of electrons and nuclei simultaneously by considering the full electron-nuclear coupling in the system and thus eliminates the necessity of constructing potential-energy surfaces. The theory approximates the time dependent Schrö\-din\-ger equation starting from the time dependent variational principle (TDVP) by deriving a Hamiltonian dynamical system for time dependent nuclear and electronic wave function parameters. The wave function is described in a coherent state manifold, which leads to a system of Hamilton's equations of motion. The resulting system of coupled, first order, ordinary differential equations approximates the Schrödinger equation. A detailed analysis of the END equations is given for the case of a single-determinantal state for the electrons and a classical treatment of the nuclei. Emphasis is put on electron exchange, differential cross section and energy loss (stopping cross section) of collision of ions, atoms and molecules involving H, He, C, N, O, and Ne atoms. We compare our results to available experimental data.

This work was supported by the Chemical Sciences, Geosciences and Biosciences Division,
Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

Submitted to DAMOP, May 2004 in Tucson, AZ.

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