Inversion of polyatomic rovibration spectra into a molecular potential energy surface: Application to CO2

The experimental vibrational energies for the stretching modes of the CO2 molecule are used, with a recently developed method for generalizing the Rydberg-Klein-Rees inversion technique to polyatomics, to obtain a two-dimensional potential surface for nonbending CO2. The resulting surface appears quite accurate; this demonstrates the ability of the method to obtain actual polyatomic potential surfaces and constitutes the first successful determination of a polyatomic potential surface by inversion of spectra.