Abstract
Ab initio methods, CASPT2 and CCSD(T), with the large contraction of the ANO-RCC basis set, were used for the calculations of potential energy curves (PECs) of CsI and CsCd. Spin-free PECs for the ground and low-lying excited states of both diatomics were investigated for doublet and quartet Λ–∑ states (22 for CdI and 13 for CsCd). Spin–orbit interaction was calculated using the CASPT2/RASSI method, leading to 6 Ω states of CdI and 8 Ω states of CsCd. Spectroscopic properties for the bound states were calculated from these data-equilibrium distance Re, harmonic frequency ωe, the first anharmonicity ωexe, rotational constant Be, excitation energy Te and dissociation energy De.
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