Electronic, structural and vibrational properties of calcium monohydride

Abstract

Thanks to the quantum chemistry approach, a global study has been performed for numerous excited electronic states of calcium monohydride denoted CaH. The CaH molecule is considered as a three effective electrons system. It was treated on the Multireference Configuration Interaction level of theory using the effective core potentials including Core Polarization Potential operator with large Gaussian basis sets. Hence, the Potential Energy Curves (PECs) for 2,4∑+, 2,4∏ and 2,4Δ symmetries have been determined. These curves exhibit an attracted behavior in the avoided crossings region due to the strong interactions between Ca and H. Then, their relative spectroscopic constants have been calculated by solving the vibrational Schrödinger equation using the PECs. Finaly, the vibrational properties and the electric dipole moments of CaH have been investigated and analyzed in detail.