pd hybridization parameters of D3d in relation to Vt2g and Veg with Oh

asked by Jun Okamoto (2022/06/27 16:18)

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?

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.

Many thanks, Jun Okamoto