Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach

Structural Dynamics
Hironobu ItoYoshitaka Tanimura

Abstract

Recent developments in two-dimensional (2D) THz-Raman and 2D Raman spectroscopies have created the possibility for quantitatively investigating the role of many dynamic and structural aspects of the molecular system. We explain the significant points for properly simulating 2D vibrational spectroscopic studies of intermolecular modes using the full molecular dynamics approach, in particular, regarding the system size, the treatment of the thermostat, and inclusion of an Ewald summation for the induced polarizability. Moreover, using the simulation results for water employing various polarization functions, we elucidate the roles of permanent and induced optical properties in determining the 2D profiles of the signal.

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Citations

Oct 1, 2016·The Journal of Physical Chemistry Letters·Hironobu ItoYoshitaka Tanimura
Apr 10, 2017·The Journal of Chemical Physics·Peter Hamm, Andrey Shalit
Jul 22, 2019·The Journal of Chemical Physics·Kenneth A JungVictor S Batista
Feb 3, 2019·The Journal of Chemical Physics·David Sidler, Peter Hamm
Mar 17, 2019·The Journal of Chemical Physics·Thomas la Cour JansenMinhaeng Cho
Jul 28, 2020·The Journal of Chemical Physics·Zhengqing TongXiang Sun
Feb 22, 2017·Nature Chemistry·Andrey ShalitPeter Hamm
Aug 6, 2020·The Journal of Chemical Physics·David Sidler, Peter Hamm
Jul 2, 2018·The Journal of Chemical Physics·Kenneth A JungVictor S Batista
Feb 17, 2018·The Journal of Chemical Physics·Mike Reppert, Paul Brumer
Jul 23, 2019·The Journal of Physical Chemistry. a·Ioan B MagdăuThomas F Miller

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