Title: HgH<sub>2</sub>meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction
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 HgH 2 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.
Publication Year: 2020
Publication Date: 2020-12-24
Language: en
Type: article
Indexed In: ['crossref']
Access and Citation
Cited By Count: 6
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