Ground states of the Mo2, W2, and CrMo molecules: A second and third order multireference perturbation theory study

Angeli, Celestino; Cavallini, Alex; Cimiraglia, Renzo
August 2007
Journal of Chemical Physics;8/21/2007, Vol. 127 Issue 7, p074306
Academic Journal
The potential energy curves of the molecules Mo2, W2, and CrMo have been studied ab initio using large basis sets and the “n-electron valence state perturbation theory” up to the third order in the energy. The third order results for Mo2 and W2 reproduce the equilibrium distances re and the harmonic frequencies ωe in fairly good accordance with the experimental values but tend to underestimate the dissociation energy. The CrMo molecule, for which experimental dissociation energy data do not exist yet, is predicted to have a value for De of ≈2.5 eV.


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