Rydberg structure associated with core-excited autoionizing states of the LiH radical

Abstract

We have investigated inner-shell excitation of the LiH+ molecular ion by electron impact within several different collision models to delineate Rydberg autoionizing resonance structure associated with the LiH+(1σ2σ22Σ+) coreexcited threshold. The minimal representation requires only the retention of the 1σ and 2σ molecular orbitals, in which the core-excited state involves the promotion of a single electron into the 2σ orbital. This model is extended to include two further representations, in which both the 3σ and 4σ orbitals obtained from a self-consistent field calculation improve target representation, correlation and support additional autoionization channels. This affects the autoionization widths and to a lesser degree the positions of the LiH(1σ2σ2ns, np 1,3Σ+) resonance series. Comparing our work with calculations on the counterpart atomic Be system assists in the assignment of the core-excited molecular resonance states. The results from our investigation provide helpful insights into the study of inner-shell transitions produced by electron or photon impact in more complex diatomic molecules.