We present ab initio calculations for the dissociative recombination rates of LiHe${}^{+}$ ions. The study involves first a realistic understanding of the electronic structure of the ion and neutral LiHe molecule and then carrying out the nuclear dynamics the system undergoes during the dissociation process. For the electronic part we employ $R$-matrix calculations to describe the situation of low-energy electrons scattered by LiHe${}^{+}$ ions. These results are further extended by additional quantum chemistry calculations of the higher Rydberg states of the neutral LiHe molecule as a compound state after the primary ionic interaction. We demonstrate that the two separate and independent results are smoothly connected via the use of Seaton's theorem. The subsequent motion of the nuclei is then incorporated via a rovibrational frame transformation based on the use of Siegert pseudostates. Finally, the resulting thermal dissociative recombination rates are shown for different initial states of the target LiHe${}^{+}$ ion in the presence of the impinging electron.

• Received 15 October 2012

DOI:https://doi.org/10.1103/PhysRevA.87.012705