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

Michal Podhorský, Lukáš Bučinský, Dylan Jayatilaka, Simon Grabowsky

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)54-66
Number of pages13
JournalActa crystallographica. Section A, Foundations and advances
Volume77
DOIs
Publication statusPublished - 1 Jan 2021

Fingerprint Dive into the research topics of 'HgH<sub>2</sub> meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction'. Together they form a unique fingerprint.

Cite this