HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

Michal Podhorský; Lukáš Bučinský; Dylan Jayatilaka; Simon Grabowsky

doi:10.1107/S2053273320014837

HgH₂ meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

Michal Podhorský, Lukáš Bučinský, Dylan Jayatilaka, Simon Grabowsky

School of Molecular Sciences

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

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.

Original language	English
Pages (from-to)	54-66
Number of pages	13
Journal	Acta crystallographica. Section A, Foundations and advances
Volume	77
DOIs	https://doi.org/10.1107/S2053273320014837
Publication status	Published - 1 Jan 2021

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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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AU - Grabowsky, Simon

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AB - 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.

KW - charge density

KW - quantum crystallography

KW - relativistic effects

KW - scaling

KW - X-ray constrained wavefunction

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JO - Acta crystallographica. Section A, Foundations and advances

JF - Acta crystallographica. Section A, Foundations and advances

ER -

HgH₂ meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction

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