Emil Sidky, Chii-Dong Lin
J.R. Macdonald Laboratory, Kansas State University, Manhattan, KS 66506

A serious limitation inherent in direct solution of the time-dependent Schroedinger equation occurs when probability density wanders outside the boundaries of the numerical "box." This difficulty is particularly apparent when studying ionization in ion-atom collisions. Since the Coulomb interaction is long-range, the calculated electron wave function is required for very large internuclear separation. To overcome this difficulty we incorporate an "explosion" factor [1], accounting for the overall expansion of the electron wave function, into our method of solving the ion-atom collision system directly in momentum space [2]. The momentum space aspect allows for confinement of the wave function, and including translation factors to follow the average flow of the electron simplifies the momentum space wave function. Though the example discussed here involves ionization by ion impact, the method of solution is general an can be applied to other systems involving fragmentation.

[1] Illescas C and Riera A, PRL vol. 80, 3029 (1998)
[2] Sidky EY and Lin CD, JPB vol. 31, 2949 (1998)

Supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy.

Submitted to DAMOP/APS Centennial Meeting, Atlanta GA, in March 1999

 

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