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Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics

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    Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics
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    Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstraße 4, 53115 Bonn, Germany
    *Phone: +49 228 7360439. Fax: +49 228 739064. E-mail: [email protected]
    *Phone: +49 228 7360439. Fax: +49 228 739064. E-mail: [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2016, 7, 3, 509–513
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    https://doi.org/10.1021/acs.jpclett.5b02752
    Published January 15, 2016
    Copyright © 2016 American Chemical Society
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    Abstract

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    We present a new approach for calculating vibrational circular dichroism spectra by ab initio molecular dynamics. In the context of molecular dynamics, these spectra are given by the Fourier transform of the cross-correlation function of magnetic dipole moment and electric dipole moment. We obtain the magnetic dipole moment from the electric current density according to the classical definition. The electric current density is computed by solving a partial differential equation derived from the continuity equation and the condition that eddy currents should be absent. In combination with a radical Voronoi tessellation, this yields an individual magnetic dipole moment for each molecule in a bulk phase simulation. Using the chiral alcohol 2-butanol as an example, we show that experimental spectra are reproduced very well. Our approach requires knowing only the electron density in each simulation step, and it is not restricted to any particular electronic structure method.

    Copyright © 2016 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.5b02752.

    • Computational details, an investigation of the convergence of the magnetic dipole moments with respect to several numerical parameters that enter their calculation, a study of the influence of the reference point for the magnetic dipole moments, and the results for propylene oxide and α-pinene as further example systems (PDF)

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    Cite this: J. Phys. Chem. Lett. 2016, 7, 3, 509–513
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.5b02752
    Published January 15, 2016
    Copyright © 2016 American Chemical Society
    Request reuse permissions

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