A comparative post-Hartree-Fock and density functional theory study of monochalcogenide diatomic molecules

In this paper, we present a comparative post-Hartree-Fock and density functional theory study of monochalcogenide diatomic molecules of the XSe and XTe types (where X atom belongs to group 15), including neutral and cationic species. The corresponding bond lengths, vibrational frequencies and ionization potentials are calculated and compared with experimental data or advanced post-Hartree-Fock methods. The choice of the basis sets is also discussed. Finally, dissociation energies of the cationic and neutral species are computed and discussed.