Spectroscopic quality potential energy surface

This paper addresses the question of what it means to have a spectroscopic quality potential energy surface. The literature of the last few years contains numerous references to spectroscopic quality ab initio molecular potentials, yet the definition of spectroscopic quality necessarily depends on the resolution of the experimental spectrum and the theoretical calculation. The accuracy of a molecular potential is perhaps better characterized by asking how well it reproduces experimental observables. This topic is explored by comparing the 1( 113/2) and X2 Yl rd potentials of the halogen monoxides determined from high-resolution spectroscopic studies with potentials computed using ab initio methods. The RKR potentials determined from spectroscopic data provide... 

The ES method has been extensively tested on the water molecule, for which single-valued,double-valued, and triple-valued potential energy surfaces of DMBE-type quality have been completed which reproduce the vibrational spectroscopy of H2O within a few cm b The method has also been successfully employed to obtain spectroscopically accurate two-valued functions for Hj N02, and single-valued functions... 

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