Computer Simulation of Molecular Motions in Liquids: Infrared Spectra of Water and Heavy Water

Abstract

The infrared spectra of liquid water and heavy water are calculated from molecular dynamics simulations using different spectroscopic properties. A flexible simple point charged (SPC) molecular model is assumed. The near, mid and far infrared spectra calculated from simulations are compared with experimental data. Special attention is paid to the relationship between the frequency bands of spectra and the nature of the microscopic motions. The usefulness of molecular dynamics simulation for interpreting the spectroscopic measurements is discussed.

Key Words:

• Molecular dynamics simulation
• molecular motions
• infrared spectra
• liquid water and heavy water