title: Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach.
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.
authors.affiliation: Department of Chemistry, Graduate School of Science, Kyoto University , Sakyoku, Kyoto 606-8502, Japan.
authors.forename: Hironobu
authors.initials: H
authors.lastname: Ito
authors.affiliation: Department of Chemistry, Graduate School of Science, Kyoto University , Sakyoku, Kyoto 606-8502, Japan.
authors.forename: Ju-Yeon
authors.initials: JY
authors.lastname: Jo
authors.affiliation: Department of Chemistry, Graduate School of Science, Kyoto University , Sakyoku, Kyoto 606-8502, Japan.
authors.forename: Yoshitaka
authors.initials: Y
authors.lastname: Tanimura