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forum:data:2019:relating_trigonal_crystal_field_parameters_d_sigma_and_d_tau_to_real_space_distortion [2019/06/19 12:12] – Created from the form at forum:start Hebatalla Elnaggarforum:data:2019:relating_trigonal_crystal_field_parameters_d_sigma_and_d_tau_to_real_space_distortion [2019/06/21 00:09] Maurits W. Haverkort
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 Dear all, Dear all,
  
-I have simulated L-edge XAS data using trigonal distortion and was able to reproduce my spectra for a certain set of D_q, D_sigma, and D_tau. Now I am trying to understand what that implies in real space: Is the octahedron compressed or elongated and how much has the bond angles moved. I have checked Ballhausen but the trigonal distortion section is not very detailed. I was able to find only this paper regarding the issue: J. C. Hempel, JCP 64, 11, p4307(1976) however the definitions of the angles are not very clear to me. Any suggestions on how to proceed with this?+I have simulated L-edge XAS data using trigonal distortion and was able to reproduce my spectra for a certain set of $D_q$$D_\sigma$, and $D_\tau$. Now I am trying to understand what that implies in real space: Is the octahedron compressed or elongated and how much has the bond angles moved. I have checked Ballhausen but the trigonal distortion section is not very detailed. I was able to find only this paper regarding the issue: [[https://doi.org/10.1063/1.432116|J. C. Hempel, JCP 64, 11, p4307(1976)]] however the definitions of the angles are not very clear to me. Any suggestions on how to proceed with this?
  
 Many thanks! Many thanks!
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