Investigating anharmonicity using molecular dynamics calculations : The TM hydride
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Investigating anharmonicity using molecular dynamics calculations: the TM hydride series (PH(3))(3)MH(4), (M = Os, Ru and Fe).
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 ...
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