Diatomics-in-molecules potential energy surfaces. I. First-row triatomic hydrides

Abstract

The diatomics‐in‐molecules formalism is presented in a way which explicitly accounts for the directional nature of chemical bonding. The method has been used in the simplest reasonable way to obtain ground and excited potential energy surfaces for the molecules BeH₂, BH₂, CH₂, NH₂, H₂O, and FH₂. The results are shown to compare well with experiment and with accurate ab initio calculations, thereby establishing that the range of applicability of the method can be extended to molecules containing p electrons. The outlook for the method is discussed, with emphasis on the construction of potential energy surfaces adequate for the description of molecular collision processes.