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Title: Full molecular dynamics simulations of liquid water and carbon tetrachloride for two-dimensional Raman spectroscopy in the frequency domain
Authors: Jo, Ju Yeon
Ito, Hironobu
Tanimura, Yoshitaka
Author's alias: 趙, 珠延
伊藤, 宏伸
谷村, 吉隆
Keywords: 2D Raman spectroscopy
Molecular dynamics simulation
Issue Date: 20-Dec-2016
Publisher: Elsevier B.V.
Journal title: Chemical Physics
Volume: 481
Start page: 245
End page: 249
Abstract: Frequency-domain two-dimensional (2D) Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium–nonequilibrium hybrid molecular dynamics (MD) simulation algorithm. An appropriate representation of the 2D Raman spectrum obtained from MD simulations provides an easy-to-understand depiction of structural and dynamical properties. We elucidate mechanisms governing the 2D signal profiles involving anharmonic mode–mode coupling and the nonlinearities of the polarizability for the intermolecular and intramolecular vibrational modes. The predicted signal profiles and intensities can be utilized to analyze recently developed single-beam 2D spectra, whose signals are generated from a coherently controlled pulse, allowing the single-beam measurement to be carried out more efficiently. Moreover, the MD simulation results allow us to visualize the molecular structure and dynamics by comparing the accurately calculated spectrum with experimental result.
Rights: © 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
DOI(Published Version): 10.1016/j.chemphys.2016.07.002
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