Spectroscopic properties of diatomic molecules CsCd and CdI

Spectroscopic properties of two diatomic molecules, CsCd and CdI, are investigated. Aim of this contribution is to complete their spectroscopic data for the ground and low-lying excited states: while for molecule CsCd, no experimental data are known, for CdI the experimental data is incomplete. The molecular properties from our work will be used as the input for the software package ASTEC, through which computer simulations of several crisis situations in the nuclear reactor of PWR type are performed. In the calculations, we used ab initio quantum chemistry methods, CASSCF Complete Active Space Self-consistent Field and CASPT2 - Complete Active Space Perturbation Theory to the Second Order as implemented MOLCAS program. In this work, we report the following spectroscopic constants: equilibrium distance R_e, harmonic frequency ω_e, the first anharmonicity constant ω_eχ_e, rotational constant B_e, excitation energy T_e and dissociation energy D_e. (authors)