Diatomic dications and dianions are attractive species for quantum chemists and
spectroscopists. In comparison with neutral diatomics, these species show a wealth of …

The rotation of trapped molecules offers a promising platform for quantum technologies and
quantum information processing. In parallel, quantum error correction codes that can protect …

A high level theoretical investigation of the low-lying electronic states of the diatomic
dications SrO 2+ and SrH 2+ is presented for the first time along with experimental results of …

The diatomic dications SrF 2+ and SrCl 2+ were investigated for the first time at a high level
of theoretical approach, SA-CASSCF/MRCI. The overall energetic profile of all Λ+ S states …

Using ab initio methodology, we studied the IO q+(q= 2, 3, 4) multi-charged ions. Benchmark
computations on the IO (X 2 Π) neutral species allow validate the current procedure. For IO …

We present a detailed theoretical study of the stability of the gas-phase diatomic dications
SnF 2+, SnCl 2+, and SnO 2+ using ab initio computer calculations. The ground states of …

The low-lying electronic states of the diatomic dications BaO 2+ and BaH 2+ are investigated
at a high level of theory. The potential energy curves constructed and the associated …

In this paper, we propose a new alternative analytical function aiming to better describe the
potential energy curves of the doubly charged diatomic molecules. To achieve this goal, we …

A high-level ab initio investigation of a manifold of electronic states of the diatomic dication
TeH 2+ is presented. Potential energy curves for both Λ+ S and relativistic (Ω) states are …

Our high-level ab initio calculations show that the ZnO2+ electronic ground state of 3Σ−
symmetry is metastable with a bond length of 2.066 Å, an effective dissociation energy of …