Are there any _formal_ rules which can determine the hybridization of an atom?
For example, for PtH2 I can write different versions of platinum hybridization: sd1, sd5.
How to determine the right one?
I have the impression that for d and p elements the rules are different. But if p described in many textbooks, for d usually only examples are given, but not rules. Are there any?
I am guessing you could use natural bond orbital (NBO) analysis, to determine the "natural" hybridization states. I have never tried this with metal atoms though. Its probably worth a try. Most QM packages (e.g. Gaussian G09) support NBO analysis.
Thank. you for the advice. I'll try.
However, does this mean that we can determine hybridization only after of quantum-chemical calculations? I'm interested in simple models that are applicable to classical molecular dynamics.
The hybridisation state you choose depends upon the geometry you have. I assume you are looking at linear PtH2. By definition the H-Pt-H vector will be defined as z. Any orbital on Pt which is oriented along the z-axis will therefore be capable of being used in bonding. The orbitals which are best symmetry adapted to this interaction are therefore s, p(z) and d(z2) giving a formal spd hybrid. As pointed out above methods such as NBO can be used to take DFT results and extrapolate localised 2c,2e bonding perspectives. For first row transition metals then the contribution of d-orbitals to bonding is low so NiH2 would be more sp-like in character with a contribution from d(z2). For Pt the d-orbitals are more expanded and its not quite so straight forward to estimate the exact contribution from each.
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