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Frequency-domain two-dimensional Raman signals, which are equivalent tocoherent two-dimensional Raman scattering (COTRAS) signals, for liquid waterand carbon tetrachloride were calculated using an equilibrium-nonequilibriumhybrid MD simulation algorithm. We elucidate mechanisms governing the 2D signalprofiles involving anharmonic mode-mode coupling and the nonlinearities of thepolarizability for the intermolecular and intramolecular vibrational modes. Thepredicted signal profiles and intensities can be utilized to analyze recentlydeveloped single-beam 2D spectra, whose signals are generated from a coherentlycontrolled pulse, allowing the single-beam measurement to be carried out moreefficiently.

Full molecular dynamics simulations of liquid water and carbon tetrachloride for two-dimensional Raman spectroscopy in the frequency domain