Optical magnetometers measure magnetic fields with extremely high precision and without cryogenics. However, at geomagnetic fields, important for applications from landmine removal to archaeology, they suffer from nonlinear Zeeman splitting, leading to systematic dependence on sensor orientation. We present experimental results on a method of eliminating this systematic error, using the hexadecapole atomic polarization moment. In particular, we demonstrate selective production of the atomic hexadecapole moment at Earth's magnetic field and verify its immunity to nonlinear Zeeman splitting. This technique promises to eliminate directional errors in all-optical atomic magnetometers, potentially improving their measurement accuracy by several orders of magnitude.
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http://dx.doi.org/10.1364/oe.16.011423 | DOI Listing |
J Phys Chem A
February 2023
Department of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, Britain.
FFLUX, a novel force field based on quantum chemical topology, can perform molecular dynamics simulations with flexible multipole moments that change with geometry. This is enabled by Gaussian process regression machine learning models, which accurately predict atomic energies and multipole moments up to the hexadecapole. We have constructed a model of the formamide monomer at the B3LYP/aug-cc-pVTZ level of theory capable of sub-kJ mol accuracy, with the maximum prediction error for the molecule being 0.
View Article and Find Full Text PDFJ Phys Chem B
November 2022
Science Institute and Faculty of Physical Sciences, University of Iceland VR-III, 107Reykjavík, Iceland.
A polarizable potential function describing the interaction between acetonitrile molecules is introduced. The molecules are described as rigid and linear, with three mass sites corresponding to the CH group (methyl, Me), the central carbon atom (C), and the nitrogen atom (N). The electrostatic interaction is represented using a single-center multipole expansion as has been done previously for HO [Wikfeldt et al.
View Article and Find Full Text PDFJ Chem Phys
July 2022
Department of Chemistry, University of Washington, Seattle, Washington 98185, USA.
We present a classical induction model to evaluate the three-body ion-water-water (I-W-W) and water-water-water (W-W-W) interactions in aqueous ionic systems. The classical description of the induction energy is based on electrostatic distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole-quadrupole on the O and H atoms of water. The monatomic ions were described by a point charge and a dipole-dipole polarizability, while for the polyatomic ions, distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole-quadrupole were used.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2021
Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester M1 7DN, Great Britain.
DL_FFLUX is a force field based on quantum chemical topology that can perform molecular dynamics for flexible molecules endowed with polarizable atomic multipole moments (up to hexadecapole). Using the machine learning method kriging (aka Gaussian process regression), DL_FFLUX has access to atomic properties (energy, charge, dipole moment, etc.) with quantum mechanical accuracy.
View Article and Find Full Text PDFMolecules
May 2021
Chemistry Department, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K. Four different structural models fitting an extensive set of XRD data to a resolution of (sinθ/λ) = 1.143 Å are compared.
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