Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex

The molecular geometry mismatch between the predictions by electronic structure theory and the results from neutron diffraction experiments was explained in terms of the wave function delocalization, as a consequence of highly anharmonic potential energy surface. Hence, it evidences an interesting quantum effect associated to the nuclear motion, since it causes the equilibrium geometry to fall clearly apart from the method by electronic structure calculations. This was a strong counterintuitive result from the established chemical point of view.