Browsing by Subject "quantum chemical computation"

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Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry

Costa, Rene; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (IEEE, 2015-03-05)

The properties of Rb 2 I + , RbI 2 - , Rb 3 I 2 + and Rb 2 I 3 - ions were studied using two quantum chemical methods, DFT and Møller-Plesset perturbation theory of the 2 nd order. The effective core potential with Def2-QZVP ...