Empirically fitting the potential energy curves for the <i>X</i>, <i>B</i>, and <i>B</i>′ double minimum and the <i>D</i> 2Σ+ states in CaH using united knowledge of CaH and CaD

Abstract

A set of potential energy curves was generated for the three lowest 2Σ+ states in CaH using a semiempirical model. Spectroscopic data from both CaH and CaD was used in a least-squares fit of potential energy parameters. Eigenvalues for vibrational motion in the resulting potentials were calculated as a function of rotation. Special attention was given to the B state double minimum potential. Calculations on the potential barrier penetrations were performed and compared with observations. Franck–Condon factors for transitions between the ground state and the very anharmonic excited states were calculated. An explanation for the predissociations known in the C state was given.