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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 Elnaggar | forum:data:2019:relating_trigonal_crystal_field_parameters_d_sigma_and_d_tau_to_real_space_distortion [2019/06/21 00:10] (current) – Maurits W. Haverkort | ||
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| - | ====== Relating trigonal crystal field parameters (D_sigma | + | ====== Relating trigonal crystal field parameters ($D_\sigma$ |
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| asked by [[mailto: | asked by [[mailto: | ||
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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: |
| Many thanks! | Many thanks! | ||
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| ~~DISCUSSION|Answers~~ | ~~DISCUSSION|Answers~~ | ||
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