Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revision | |||
| documentation:tutorials:nio_ligand_field:xas_l23 [2016/10/10 09:41] – external edit 127.0.0.1 | documentation:tutorials:nio_ligand_field:xas_l23 [2018/03/20 11:05] (current) – Maurits W. Haverkort | ||
|---|---|---|---|
| Line 4: | Line 4: | ||
| ### | ### | ||
| Once the ground-state is calculated one can calculate the spectra. This example shows the Ni $2p$ to $3d$ excitations in NiO. Note that these excitations have an energy of more than 800 electron Volt, which is much higher than the chemically relevant energy scales. Non-the-less these kind of spectroscopy contain useful information on the local ground-state wave-function and the low energy effective Hamiltonian. | Once the ground-state is calculated one can calculate the spectra. This example shows the Ni $2p$ to $3d$ excitations in NiO. Note that these excitations have an energy of more than 800 electron Volt, which is much higher than the chemically relevant energy scales. Non-the-less these kind of spectroscopy contain useful information on the local ground-state wave-function and the low energy effective Hamiltonian. | ||
| + | ### | ||
| + | |||
| + | ### | ||
| + | This tutorial compares calculated spectra to experiment. In order to make the plots you need to download the experimental data. You can download them in a zip file here {{ : | ||
| ### | ### | ||
