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. We determined for both representations the permanent and the transition dipole moment (PDM and TDM) and the vibrational levels. The calculation was based on the configuration interaction (CI) method, which includes effective core potentials (ECP) and core polarization potentials (CPP). The FrH system is considered as an effective two-electron system...
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Topics: 
Computational chemistry