A procedure to correct an existing potential energy surface using experimental spectroscopic data is presented. The current approach uses an inverse perturbation analysis with a least-square fitting and solves linear algebraic equations by singular value decomposition. Application to a two-dimensional Ar-OH potential shows that the current approach is accurate, numerically stable and fast convergent.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry