Accurate <i>ab initio</i> based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+

Abstract

The authors present diabatic and adiabatic potential energy surfaces for the three lowest electronic singlet states of H3+. The modeling of the surfaces is based on the multi-sheeted double many-body expansion method which consists of dressing the various matrix elements of the diatomics-in-molecules potential matrix with three-body terms. The avoided crossing between the two lowest states and the conical intersection between the second and the third state are accurately represented by construction.