PERTURBATIVE APPROACH TO POTENTIAL SURFACE INVERSION FOR BOUND AND HALF-SCATTERING PROBLEMS

A recently proposed inverse perturbation with singular value decomposi tion (IPSVD) method to correct potential energy surfaces (PES) of boun d molecular systems is generalized in two significant ways. Firstly, i n the current generalization, any given primitive PES of a bound syste m can in principle serve as a zeroth order (starting) PES which can be corrected to approach the desired PES by successive use of the pertur bative inversion method. Secondly, the perturbative approach is furthe r generalized and the mathematical equations are derived for correctin g dissociative PES of half-scattering problems by using experimentally measured product state distribution of the fragments or spectrum as i nput variables. The specific mathematical treatments for the above two generalizations are explicitly given and discussed in the paper. An e xample is shown by application to HCN bound state potential energy sur face. (C) 1997 Elsevier Science B.V.