Temperature dependence of water vibrational spectrum: A molecular dynamics simulation study

A classical molecular dynamics (MD) simulation of the flexible simple point charge (SPC) and extended SPC (SPC/E) water models to determine the temperature dependence of the bulk water vibrational spectrum is presented. MD simulations were performed at -4 and 80 degree Celsius to compare the calculated vibrational spectra, in particular the band associated with the bending mode.