A molecular dynamics study of the OH stretching vibrational spectrum of liquid water

✍ Scribed by R. Bansil; T. Berger; K. Toukan; M.A. Ricci; S.H. Chen

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 706 KB
• Volume: 132
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80101-4

✦ Synopsis

A classical molecular dynamics (CMD) study has been carried out to investigate the OH stretching spectrum of liquid water. The potential used is the simple point charge model modified to include anharmonic vibrational potentials. A series of CMD runs were made for a system of 100 water molecules. Spectral functions for infrared, Raman and inelastic neutron scattering were directly computed from the trajectories of the CMD. The computed spectral band shapes are in good qualitative agreement with experimentally measured spectra.