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Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study

Irons, Tom J. P.; Huynh, Bang C.; Teale, Andrew M.; De Proft, Frank; Geerlings, Paul


Professor of Computational and Theoretical Chemistry

Frank De Proft

Paul Geerlings


The effect of strong magnetic fields on the charge distribution of the hydrogen halides, H2O and NH3 is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fields. From conceptual DFT studies on atoms in strong magnetic fields, changes in electronegativity and hardness suggest a reversal in polarity for all three diatomic molecules under these conditions. This is confirmed by current DFT calculations on these molecules in the presence of strong magnetic fields parallel and perpendicular to the internuclear axis; in the former case the electric dipole moment only undergoes small changes whereas in the latter case it changes significantly and also reverses in direction, doing so at lower field strength if the geometry is relaxed. The absence of a dipole moment induced perpendicular to the bond when a magnetic field is applied in this direction is understood by consideration of time reversal symmetry. Similar results are obtained for H2O and NH3; this may be an important point to consider in future studies focused on the unresolved question on the behaviour of hydrogen bonding in applied magnetic fields.


Irons, T. J. P., Huynh, B. C., Teale, A. M., De Proft, F., & Geerlings, P. (2022). Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study. Molecular Physics,

Journal Article Type Article
Acceptance Date Nov 3, 2022
Online Publication Date Nov 24, 2022
Publication Date Nov 24, 2022
Deposit Date Dec 19, 2022
Publicly Available Date Dec 20, 2022
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Keywords Physical and Theoretical Chemistry; Condensed Matter Physics; Molecular Biology; Biophysics
Public URL
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