> On Apr 5, 2016, at 9:13 AM, Jerry LR Chandler <jerry_lr_chand...@icloud.com> > wrote: > > Approximations from both quantum theory and molecular mechanics suggest a > ‘flattened” TETRAHEDRAL structure, not a plane. In gas phase, the spectra > data suggests that NH3 molecule flips back and forth, above and below the > plane of the nitrogen nucleus, much like an umbrella flipping by strong wind.
Tangential, but that is fascinating. I’ve not kept up on quantum mechanical modeling of molecules. I remember back when I worked at LANL in the 90’s they were doing modeling of simple hydrogen interactions. I’d imagine that quantum mechanics would suggest many molecules can flip around somewhat randomly perhaps leading to interesting properties in various phase states. I always took the explanations in chemistry texts as on par with the simple orbital models of atoms. More a first order approximation misleading if pushed too far but very useful for representing the bonds. But it seems that shape is far more complex as one might imagine - especially with larger molecules like proteins. Do you know how far modeling has gone in this regard? (I don’t just mean high computational modeling from quantum mechanics but more generally)
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