Abstract
We measure the diamagnetic deflection of anthracene and adamantane in a long-baseline matter-wave interferometer. From the nanometer-level deflection we extract the magnetic susceptibilities of the molecules which we compare with calculations and previous results. Adamantane yields an isotropic average mass susceptibility of -8.0 ± 1.1 m3 kg-1, consistent with expectations, while anthracene yields a higher-than-anticipated value of -13.6 ± 1.3 m3 kg-1. We attribute the high anthracene value to the planar aromatic molecule's magnetic anisotropy and partial alignment in the molecular beam, and estimate the magnitude of the effect on the observed deflection.
Highlights
Beam deflection studies have been successfully employed in investigations of a wide range of properties,[1,2,3,4,5,6,7] dating back to early atomic beam experiments.[8,9,10] In classical beam deflectometry, an inhomogeneous electric or magnetic field is applied to an atomic or molecular beam in free flight and the resulting deflection and/or broadening of the beam profile encodes information about the corresponding electronic property
Quantum-assisted magnetic deflectometry is a new technique for studying magnetic properties of isolated molecules
We demonstrate the diamagnetic deflection of molecular beams of anthracene and adamantane
Summary
Beam deflection studies have been successfully employed in investigations of a wide range of properties,[1,2,3,4,5,6,7] dating back to early atomic beam experiments.[8,9,10] In classical beam deflectometry, an inhomogeneous electric or magnetic field is applied to an atomic or molecular beam in free flight and the resulting deflection and/or broadening of the beam profile encodes information about the corresponding electronic property. Theoretical values for the susceptibility tensors of anthracene and adamantane were calculated at the PBE0/def2TZVPP level of theory[32,33] using Gaussian 16,34 employing magnetic field dependent gauge-independent atomic orbitals.[35] To determine any temperature dependence of the susceptibilities, values for the ground-state geometries were compared with values calculated for ten vibrationally excited geometries of each molecule These geometries were determined by ab initio molecular dynamics simulations at the PBE0/def2SVP level of theory[32,33] using NWChem.[36] The molecular dynamics simulations were run in 1 fs time steps for approximately 100 ps while the temperature was controlled using a stochastic velocity rescaling. The isotropic average mass susceptibilities of anthracene and adamantane are expected to be similar, which makes adamantane an ideal benchmark system for the anthracene measurements
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