Nonlinear global inversion of potential energy surfaces from the experimentally determined second virial coefficients

A new nonlinear inversion procedure, applied to recover the spherical potential energy function from second virial coefficient experimental data, is presented in this work. For a Lennard-Jones potential as an initial guess, it was possible to produce another potential with an error for the second virial coefficient comparable with the experimental data. The algorithm is stable, simple, can be adapted to improve existing potential energy functions or to invert other properties in a nonlinear representation.