# Determining the geometry of UOx and WOx for (x=1-3)

Is there a way to work out the geometries for the $$\ce{UO_x}$$ and $$\ce{WO_x}$$ species for ($$x=1-3$$).

I know that deducing the multiplicity (the number of unpaired electrons) in d and f block containing molecules is difficult however I believe that the multiplicity can directly affect the geometry of molecules. So I was wondering how can one deduce the geometry of such molecules if they can't determine the multiplicity.

Also, if anyone has any sources concerning the multiplicities/ geometries (or ideally both) for $$\ce{UO_x}$$ and $$\ce{WO_x}$$ ($$x=1-3$$), I would greatly appreciate it if they could provide me with them.

• The safest way is to optimize the geometry under all possible multiplicities, and pick the one that has the lowest energy Aug 19, 2021 at 11:32
• +1. What is the motivation for getting the multiplicities/geometries of UOx and WOx? People may feel more inspired to put effort into helping you with that if they know the motivation for it! Aug 19, 2021 at 19:38
• I am trying to look at ionisation scattering cross sections for these molecules by using the binary encounter bethe method. The multiplicity effects the cross sections computed so I would like to use the correct ones.
– DJA
Aug 20, 2021 at 0:07

Perhaps you were hoping that you could optimize the geometry at any multiplicity and deduce the geometry of the lowest-energy state based on that, but this is not correct at all. Even for a diatomic molecule (in this case $$\ce{Na2}$$, with the figure being from this paper), the lowest $$^3 \Sigma_g$$ state has a potential energy minimum at least 1 Bohr larger than the potential energy minimum for the lowest $$^1 \Sigma_g$$ state. 