Abstract
We present an ab initio molecular dynamics study of the iron triad complex (PH(3))(3)MH(4), (M = Os, Ru and Fe). We calculate numerical atomic probability density functions (PDFs), which offer direct visualisation of the degree of anharmonicity present in these complexes. Fitting our calculated PDFs to a parabolic transformation of the standard crystallographic ellipsoidal PDF allowed the bond correction for librational motion observed in the M-H distances to be obtained. For the Ru and Fe complexes we also attempt to quantify the bond distance correction needed to describe the eta(2)-bound H(2) ligand anharmonically. From our simulations we also obtain anharmonic vibrational spectra, which we compare to experimental data. Finally, we also comment on a spontaneous H(2)/(H)(2) ligand flipping process observed for the Fe complex.
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