Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon ![]()
will disappear.
Comparison of RHF and UHF calculations
There are two different ways that the geometry of a peroxide
molecule can be calculated. In the RHF calculation, the program
assumes that all the electrons are paired up in the molecule.
Whereas in the UHF calculations, the program assumes that there are two
unpaired electrons in the molecule. This assumption will result in
different optimal geometries.
The geometry calculated using RHF appears when the following button is clicked.
When compared to the UHF model, one can see that this provides the better model.
The geometry calculated using UHF appears when the following button is clicked.
The geometry predicted using the UHF model predicts two OH radicals, which is not at all realistic.
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