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| — | forum:data:2022:pd_hybridization_parameters_of_d3d_in_relation_to_vt2g_and_veg_with_oh [2022/06/27 16:18] (current) – Created from the form at forum:start Jun Okamoto | ||
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| + | ====== pd hybridization parameters of D3d in relation to Vt2g and Veg with Oh ====== | ||
| + | ;;# | ||
| + | asked by [[mailto: | ||
| + | ;;# | ||
| + | == == | ||
| + | <WRAP center box 100%> | ||
| + | I have questions about pd hybridization values with D3d (without distortion: Ds=0 and Dt = 0) in relation to Vt2g and Veg with Oh to reproduce XAS and RIXS spectra. | ||
| + | I calculated L2,3-edges XAS and RIXS spectra of D3d-symmetry Ni2+ including charge transfer without crystal-field effect (Ds = 0, Dt = 0). | ||
| + | I input Veg = Veg(Oh), Va1g = Vt2g(Oh), and Veg1 = Vt2g(Oh). Other parameters are the same as those in Oh symmetry. | ||
| + | The calculated XAS and RIXS spectral line shapes, however, did not reproduce those with Oh even no trigonal distortion condition. | ||
| + | What are the proper values of Veg, Va1g, and Veg1 in relation to Veg(Oh) and Vt2g(Oh) to obtain the same XAS and RIXS spectra with Oh symmetry? | ||
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| + | As for D4h without crystal distortion (Ds = 0 and Dt = 0), Ni2+ L2,3-edge XAS and RIXS spectra inputting Va1 = Veg(Oh), Vb1 = Veg(Oh), Ve = Vt2g(Oh), Vb2 = Vt2g(Oh) match with those for Oh symmetry. | ||
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| + | Many thanks, | ||
| + | Jun Okamoto | ||
| + | </ | ||
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| + | ~~DISCUSSION|Answers~~ | ||
