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forum:data:2025:xas_dipole_transition_operator_in_d3d [2025/03/01 08:58] – Created from the form at forum:start 蘇筠娟forum:data:2025:xas_dipole_transition_operator_in_d3d [2025/03/09 12:47] (current) Maurits W. Haverkort
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 So, I have the questions that what addition considerations are needed in calculating RIXS and XAS spectra with D3d symmetry besides the crystal field. 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 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. +to act on the position vector. The dipole transition operator $e\cdot rwill 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. 
  
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