Journal of Chemical Physics
American Institute of Physics
A method for the systematic construction of a multidimensional potential energy surface from an energy spectrum is presented. We show that if the Hamiltonian and the energy spectrum satisfy certain conditions then there is an inversion technique which gives a potential energy function from the spectrum. The method proceeds via a sequence of canonical transformations and leads to a potential energy which is symmetric in all its variables. We test the procedure for one‐ and two‐dimensional examples and show that it gives reasonable results. However, the method does not give a unique result and we discuss two types of nonuniqueness exhibited by the procedure.
Waterland, Robert Leonard and Delos, John B., Construction of a Multidimensional Potential Energy Surface from an Energy Spectrum (1984). Journal of Chemical Physics, 80(5), 2034-2041.