No abstract

No abstract

Explicit ab initio diabatic and adiabatic calculations of potential energy curves (PECs) of the states 1,3Σ+, 1,3Π, and 1,3Δ of francium hydride FrH have been carried out with several approaches.

In this study, the potential energy curves (PECs) and dipole moments for 1,3 R þ , 1,3 P and 1,3 D states of the molecule FrCs and for 2 R þ , 2 P and 2 D of (FrCs) þ have been computed using a quantum chemistry procedure. This method is based on pseudo-potentials for the representation of atomic core, effective core polarization potential, and large Gaussian basis sets. Besides, we have been deduced from these curves the vibrational levels and the spacing's for all symmetries. The (FrCs) þ and FrCs are modeled as one and two valence electrons, respectively and the Fr þ and Cs þ core are indicated by a pseudo-potential with middle relativistic effects together with the potential of effective core polarization. Since, no experimental results are available for these systems, we have compared our result with the theoretical result found by Aymar et al. and found a good agreement.