DETERMINATION OF MULTIPLE DIABATIC POTENTIALS BY THE INVERSION OF ATOM-ATOM SCATTERING DATA

An inversion algorithm based on first-order functional sensitivity ana lysis and Tikhonov regularization is extended for the determination of multiple (diabatic) potentials from elastic and/or inelastic scatteri ng data. Two methods of inversion are presented. In order to illustrat e the methods, two-state and three-state models of the He++Ne system a re employed in a simulated inversion, the former for the recovery of a n entire potential matrix, and the latter to obtain multiple coupling elements, as well as to compare and contrast the two methods against e ach other. In the case of the two-state model, good agreement between the recovered and the model potentials is achieved if initial guesses for V-11(r) and [V-22(r)- V-22(infinity)] are within +/-5% of the mode l, and those for the coupling element V-12(r) are within +/-10%, thus indicating that the method may be useful for the simultaneous refining of ab initio calculations and the determination of coupling potential s. For the three-state case, initial guesses differing from the model coupling potentials by as much as +/-50% yield successful inversions u sing either method, therefore indicating that the procedure may be eve n more useful for the recovery of multiple coupling potentials.