A new empirical potential hypersurface for bimolecular reaction systems

Abstract

We have devised a fully empirical procedure for generating chemically accurate (i.e., within a few kcal mol^–1) potential hypersurfaces for triatomic bimolecular reaction systems. The procedure is described and applied to the H₃ system. Calibration of the H₃ empirical surface by comparison with the best ab initio H₃ surface suggests considerable utility of the empirical procedure.