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forum:data:2019:metal_3d_to_ligand_hybridization_in_td [2019/05/21 10:22] (current)
Guillaume Radtke Created from the form at forum:start
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 +====== Metal 3d to ligand hybridization in Td ======
 +asked by [[mailto:​guillaume.radtke@impmc.upmc.fr|Guillaume Radtke]] (2019/05/21 10:22)
 +== ==
 +<WRAP center box 100%>
 +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