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[Display omitted] • The electronic structure of AgTe and AgSe have been investigated. • MRCI and DFT methods have been used to probe the ground and excited states. • Spectroscopic constants are deduced from the potential energy curves. • The dipole moments of the Silver Chalcogenide molecules have been studied. The spectroscopic constants (R e , T e , ω e , B e) are determined for 46 doublet and quartet low-lying states of the molecules AgTe and AgSe using CASSCF/MRCI (single and double excitations plus Davidson correction) calculations. The equilibrium bond length R e , and the vibrational frequency ω e of the ground state of both molecules have also been investigated using the density functional theory (DFT) incorporating eight different functionals along with different basis sets. The potential energy and permanent dipole moment curves of 23 states of each molecule have been investigated and depicted. This study represents the first theoretical investigation of the molecules AgSe and AgTe. [ABSTRACT FROM AUTHOR]

[Display omitted] • The electronic structure of the CuTe molecule have been investigated. • MRCI and DFT methods have been used to probe the ground and excited states. • Spectroscopic constants are deduced from the potential energy curves. • The vibrational levels and dipole moments of Copper Telluride have been studied. The multireference configuration interaction calculation MRSDCI (with Davidson correction) has been performed to investigate the potential energy curves, the transition electronic energies T e , the spectroscopic constants (R e , ω e and B e), the transition and permanent dipole moments, and the vibrational levels corresponding to the ground and 18 excited electronic states of the molecule CuTe in the representation 2S+1Λ(+/-) (neglecting the spin–orbit effects), whereas the PECs and the spectroscopic constants have been calculated for 27 states in the representation Ω(+/-) [including the spin–orbit (SO) effects]. The ground state equilibrium bond length and the vibrational frequency have also been investigated using the density functional theory (DFT), where different density functionals with different basis sets have been tested. This study represents the first theoretical study of the excited states of the CuTe molecule. Comparison of the present results with the available experimental ones shows an overall satisfying agreement. [ABSTRACT FROM AUTHOR]

[Display omitted] • The electronic structure and dipole moments of CuSe have been investigated. • MRCI and DFT methods have been used to probe the ground and excited states. • Spectroscopic constants are deduced from the potential energy curves. • The vibrational levels of Copper Selenium have been studied. The potential energy curves of 24 doublet and quartet electronic states in the representation 2S+1Λ(+/−) of the molecule CuSe have been investigated via ab initio CASSCF and MRSDCI calculations. The corresponding electronic energy T e , the harmonic frequency ω e , the internuclear distance R e , the rotational constant B e , the permanent dipole moments and the vibrational levels have been calculated. The ground state has also been investigated by CCSD(T) and different density functional DFT methods using different basis sets. The present work represents the first theoretical study of the electronic structure of the excited states of CuSe. [ABSTRACT FROM AUTHOR]