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

DOI10.1107/S2053273318005478zbMATH Open1444.82043OpenAlexW2820901284WikidataQ89442659 ScholiaQ89442659MaRDI QIDQ5127429FDOQ5127429

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

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zbMATH Keywords

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

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

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

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