Podhorský, Michal; Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2021). HgH 2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction. Acta Crystallographica Section A Foundations and Advances, 77(1), pp. 54-66. International Union of Crystallography 10.1107/S2053273320014837
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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.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Grabowsky, Simon |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
2053-2733 |
Publisher: |
International Union of Crystallography |
Language: |
English |
Submitter: |
Simon Grabowsky |
Date Deposited: |
02 Feb 2021 12:13 |
Last Modified: |
05 Dec 2022 15:44 |
Publisher DOI: |
10.1107/S2053273320014837 |
PubMed ID: |
33399131 |
BORIS DOI: |
10.48350/150767 |
URI: |
https://boris.unibe.ch/id/eprint/150767 |
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