SPHERICAL POTENTIAL-ENERGY FUNCTION FROM 2ND VIRIAL-COEFFICIENT USINGTIKHONOV REGULARIZATION AND TRUNCATED SINGULAR-VALUE DECOMPOSITION

The inverse problem to determine the potential energy surface from the second virial coefficient data, involves the solution of a discrete i ll-posed problem. The Tikhonov regularization and the truncated singul ar value decomposition methods, which are appropriated to handle ill-c onditioning linear system, were applied in this work to obtain the pot ential energy surface for an atom-atom short range interaction from se cond virial coefficient. (C) 1998 Elsevier Science B.V. All rights res erved.