Electronic-nuclear entanglement in H2 +: Schmidt decomposition of non-Born-Oppenheimer wave functions expanded in nonorthogonal basis sets

ABSTRACT: We compute the entanglement between the electronic and vibrational motions in the simplest molecular system, the hydrogen molecular ion, considering the molecule as a bipartite system, electron and vibrational motion. For that purpose we compute an accurate total non-Born-Oppenheimer wave...