부산대학교 도서관

In the present work, all adiabatic potential energy curves, spectroscopic constants anddipole moments of CaH+ molecular ion dissociating below the ionic limitCa2+H− are presented. These curves are determined by an ab initioapproach involving a non-empirical pseudo-potential for the Ca core, core-valencecorrelation accounted in operator form with two types of core polarization potentials(CPP) and full valence Configuration Interaction. The molecule is thus treated as atwo-electron system. The potential energy curves and the spectroscopic constants arepresented. In addition, the permanent and transition dipole moments are calculated formost of the states and reveal the underlying ionic states. A rather good agreement withthe available theoretical works in the literature is obtained for the spectroscopicconstants of the lowest states of the CaH+ molecule.