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Updated: Nov 23, 2025

Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction
Michal Podhorský1, Lukáš Bučinský1, Dylan Jayatilaka2
1Institute of Physical Chemistry and Chemical Physics FCHPT, Slovak University of Technology, Radlinskeho 9, Bratislava SK-812 37, Slovakia.
Abstract:
The capability of X-ray constrained wavefunction (XCW) fitting to introduce relativistic effects into a non-relativistic wavefunction is tested. It is quantified how much of the reference relativistic effects can be absorbed in the non-relativistic XCW calculation when fitted against relativistic structure factors of a model HgH2 molecule. Scaling of the structure-factor sets to improve the agreement statistics is found to introduce a significant systematic error into the XCW fitting of relativistic effects.
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