The Born-Oppenheimer potential energy surface(s) underlies theoretical and computational chemistry (whether one considers a single or multiply coupled surfaces). The recent progress in representing these surfaces, rigorously obtained from electronic structure calculations, is the focus of this Perspective. Examples of potentials of complex molecules, namely, CH 3CHO, CH5+, and H5+, and molecular complexes, namely, water clusters, are given.
ASJC Scopus subject areas
- Materials Science(all)
- Physical and Theoretical Chemistry