====== Metal 3d to ligand hybridization in Td ======
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asked by [[mailto:guillaume.radtke@impmc.upmc.fr|Guillaume Radtke]] (2019/05/21 10:22)
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Dear Quanty Developers,

I would like to include metal/ligand hybridization in the calculation of a TM L23 edge in
Td symmetry and I wonder how to include it in Quanty. More specifically, my problem lies in 
the fact the (12) 2p ligand orbitals decompose according to a1 + t1 + e + 2*t2 in Td. What 
would be the "cleanest" to account for the ligand in this case ? Forget about symmetry ? Or
add two "ligand d shells" and find a way to remove one set of e orbitals ? 

Thank you in advance for your answer,

Best Regards,

G. Radtke


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