XAS dipole transition operator in D3d
asked by 蘇筠娟 (2025/03/01 08:58)
Excuse me, in D3d crystal field symmetry, the x,y,z axis have the different definition compared with Oh. So, I have the questions that what addition considerations are needed in calculating RIXS and XAS spectra with D3d symmetry besides the crystal field. I am not sure the following considerations are correct or not. First, find the rotation matrix from Oh to D3d, and use that rotation matrix to act on the position vector. The dipole transition operator e\cdot r will becomes ex*(0.57735*cos - 0.408248*sincos + 0.707107*sinsin) + ey*(0.57735*cos - 0.408248*sincos - 0.707107*sinsin) + ez*(0.57735*cos + 0.816497*sincos) in D3d.