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A two-dimensional analytical model with a set of adjusting parameters [1] is proposed for an interaction potential of three-atom collinear system. Different numerical methods for obtaining the optimal set of parameters are considered in the present work. These parameters are used to approximate a two-dimensional numerical array (as obtained from another quantum-chemical ab initio calculations for reaction surfaces) with model potential to given accuracy. Appropriate methods of numerical simulation have been analyzed and the optimal one was selected. Based on this model an algorithm for numerical solution of the problem of finding the adjusting parameters has been realized using successive iterations. It was implemented for two specific cases discussed below.

Modeling of the Potential Energy Surface of Regrouping Reaction in Collinear Three-Atom Collision System Using Nonlinear Optimization