Ab initio study on potential energy curves of electronic ground and excited states of ⁴⁰CaH ⁺ molecule

We present twelve potential energy curves for the electronic ground and low-lying excited states of ⁴⁰CaH ⁺ molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH ⁺ molecular ion.