Abstract
The influence of the d 8 ML 4 [Rh(PH 3 ) 4 ] + metallic fragment geometry on the H 2 coordination shape is analyzed with the ab initio MO method. The potential energy surface minima are found to be essentially different when the fragment has a classic C 2v form or a rigid pyramidal C 3v structure. In C 2v symmetry, the stable species turns out to be the dihydride, whereas in C 3v symmetry the η 2 molecular complex is the stable structure, in good agreement with experimental data. Through the analysis of a few selected molecular orbitals, the different hybridization of the Rh d orbitals is shown to be the key factor to explain the experimental behavior
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