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Updated: Oct 25, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

Application of SAP-X2C to Spectroscopy and Comparison to Screened Nuclear Spin-Orbit Approximations

Yannick J Franzke1, Christof Holzer2

  • 1Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , Kaiserstraße 12, Karlsruhe76131, Germany.

Journal of Chemical Theory and Computation
|October 23, 2026
PubMed

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...
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