Single photon double ionization of lithium hydride molecule

Building on work for double ionization of molecular lithium, Li₂, we report the triple differential cross sections (TDCS) for double photoionization of the valence electrons of lithium hydride. The LiH molecule possesses a more traditional chemical bond than the weakly bound Li₂ molecule and thus has more in common for the initial state environment with second-row diatomic molecules, including its equilibrium internuclear distance and double ionization potential. Additionally, LiH offers the possibility to study double ionization from a molecule without parity symmetry and consider the angular distributions towards or away from the heavier Li side. Insight can also be gained using a decomposition of the initial state correlation using natural orbitals to meaningfully consider different levels of electron correlation and their impact on the resulting angular cross sections computed in the body frame.