Three-body molecular states of the LiH2+ system in the Born–Oppenheimer approximation

Abstract

In this work, we present a quantum mechanical treatment of the three-body (Formula presented.) molecular system in the Born–Oppenheimer (BO) approximation, were the nuclei dynamics is evaluated over the potential energy surfaces (PES) induced by the electronic states. The PES corresponding to the two lowest electronic levels are the ones described by Martinazzo et al. (Chem. Phys. 2003, 287, 335), and are used to write the three-body Schrdinger equation of the three atomic system. We use the generalized Sturmian functions method to expand the wave functions in each (distinguishable) pair of relative coordinates or Jacobi pairs, and analyze the convergence differences between the series. A partial-wave decomposition of the potential is proposed to simplify the Hamiltonian matrix element calculation. Bound states are considered for the ground and first excited electronic PES, the spreading of energies after sudden electronic transitions studied, and the break-up probability induced by the sudden change of the PES evidenced.