HgH 2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

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:

02 Feb 2021 12:13

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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