Experimental, semi-experimental and ab initio equilibrium structures

Jean Demaison (1)

1 PhLAM - Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523

The determination of equilibrium structures of molecules by spectroscopic methods or by quantum mechanical calculations is reviewed. The following structures are described in detail: experimental equilibrium structures, empirical structures, semi-experimental structures and ab initio structures. The approximations made by the different methods are discussed and their accuracies are compared.

Mots clés: Physical Sciences

Jean Demaison. Experimental, semi-experimental and ab initio equilibrium structures. Molecular Physics, 2007, 105 (23-24), pp.3109-3138. ⟨10.1080/00268970701765811⟩. ⟨hal-00513162⟩