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

The Journal of Physical Chemistry Letters
Martin Thomas, Barbara Kirchner

Abstract

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.

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Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner
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Feb 19, 2013·Physical Chemistry Chemical Physics : PCCP·Martin ThomasBarbara Kirchner
Nov 8, 2013·The Journal of Physical Chemistry. B·Joanna E RodeJoanna Sadlej
Jul 17, 2014·The Journal of Chemical Physics·Martin ThomasBarbara Kirchner
Dec 19, 2014·Physical Chemistry Chemical Physics : PCCP·Martin ThomasBarbara Kirchner
Jul 5, 2012·The Journal of Physical Chemistry Letters·Chiara CappelliVincenzo Barone
Dec 10, 2013·Journal of Chemical Theory and Computation·A ScherrerD Sebastiani

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Citations

Jun 1, 2017·Physical Chemistry Chemical Physics : PCCP·Christian Merten
Jul 8, 2017·The Journal of Physical Chemistry Letters·Martin Brehm, Martin Thomas
Jul 14, 2018·Angewandte Chemie·Sascha JähnigenDaniel Sebastiani
Dec 16, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yiyin XiaValentin P Nicu
Dec 25, 2019·Physical Chemistry Chemical Physics : PCCP·Luisa WeirichChristian Merten
Mar 10, 2020·Physical Chemistry Chemical Physics : PCCP·Jan BlasiusBarbara Kirchner
Jul 2, 2020·Natural Product Reports·Prasad L Polavarapu, Ernesto Santoro
Feb 10, 2017·The Journal of Chemical Physics·Kevin ReiterFlorian Weigend
Oct 12, 2018·The Journal of Chemical Physics·Martin Brehm, Daniel Sebastiani
May 27, 2020·Physical Chemistry Chemical Physics : PCCP·Luisa WeirichChristian Merten
May 4, 2017·Annual Review of Physical Chemistry·Monika Srebro-Hooper, Jochen Autschbach
May 3, 2020·The Journal of Chemical Physics·M BrehmB Kirchner
Jan 30, 2021·Journal of Chemical Theory and Computation·Beatriz von der EschChristian Ochsenfeld
Jul 23, 2020·The Journal of Physical Chemistry. B·Jan Blasius, Barbara Kirchner
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Martin Brehm, Martin Thomas
Jul 27, 2021·The Journal of Physical Chemistry Letters·Sascha JähnigenRodolphe Vuilleumier
Aug 10, 2021·Physical Chemistry Chemical Physics : PCCP·Sascha JähnigenRodolphe Vuilleumier
Sep 19, 2018·Journal of Chemical Information and Modeling·Martin Brehm, Martin Thomas
Feb 28, 2019·Journal of Chemical Theory and Computation·Eva PerltBarbara Kirchner
Sep 1, 2020·Journal of Chemical Theory and Computation·Zoe Luisa Seeger, Ekaterina I Izgorodina

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