X-ray molecular orbital analysis. I: Quantum mechanical and crystallographic framework

DOI10.1107/S2053273318005478MaRDI QIDQ5127429zbMATH OpenOpenAlexWikidataFDO

Authors Kiyoaki Tanaka

Publication date 22 October 2020

Published in Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1107/s2053273318005478

zbMATH Keywords

least-squares methodmolecular orbitalsX-ray molecular orbital analysis (XMO)

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

Recommendations

• Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
• A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method
• scientific article; zbMATH DE number 1857681
• Phasing \textit{via} pure crystallographic least squares: an unexpected feature
• The phase problem of \(X\)-ray crystallography

Cites work

• New Developments in Molecular Orbital Theory

Cited in

(4)

• Molecular t-matrices for low-energy electron diffraction (TMOL v1.1)
• Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
• A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method
• Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <scp>L</scp>-alanine, naphthalene and xylitol

This page was built for publication: X-ray molecular orbital analysis. I: Quantum mechanical and crystallographic framework

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5127429)