56
Views
1
CrossRef citations to date
0
Altmetric
Original Articles

Rotation-Vibration Coupling in Liquid Water Investigated by Molecular Dynamics Simulation

&
Pages 55-62 | Received 01 Mar 1999, Accepted 01 Apr 1999, Published online: 23 Sep 2006

References

  • Wilson , E. B. , Decius , J. C. and Cross , P. C. 1955 . Molecular Vibrations , New York : Dover Publications Inc. .
  • DiCola , D. , Deriu , A. , Sampoli , M. and Torcini , A. 1996 . Proton dynamics in supercooled water by molecular dynamics simulations and quasielastic neutron scattering . J. Chem. Phys. , 104 : 4223
  • Berendsen , H. J. C. , Postma , J. P. M. , van Gunsteren , W. F. and Hermans , J. 1981 . “ Interaction models for water in relation to protein hydration ” . In Intermolecular forces , Edited by: Pullman , B. 331 – 342 . Dordretch, , Holland : Reidel .
  • Toukan , K. and Rahman , A. 1985 . Molecular dynamics study of atomic motions in water . Phys. Rev. B , 31 : 2643
  • Martí , J. , Padró , J. A. and Guàrdia , E. 1994 . Molecular dynamics calculation of the infrared spectra in liquid H2O–D2O mixtures . J. Mol. Liq. , 62 : 17
  • Martí , J. , Padró , J. A. and Guàrdia , E. 1996 . Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds and vibrational spectra . J. Chem. Phys. , 105 : 639
  • Martí , J. 1999 . Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations . J. Chem. Phys. , 110 : 6876
  • Madden , P. A. 1986 . “ Simulation of properties of spectroscopic interest ” . In Molecular Dynamics Simulation of Statistical Mechanical Systems , Edited by: Ciccotti , G. and Hoover , W. G. Amsterdam : North Holland .
  • Martí , J. , Guàrdia , E. and Padró , J. A. 1994 . Dielectric properties and infrared spectra of liquid water: Influence of the dynamic cross correlations . J. Chem. Phys. , 101 : 10883
  • Bansil , R. , Berger , T. , Toukan , K. , Ricci , M. A. and Chen , S. 1986 . A molecular dynamics study of the OH stretching vibrational spectrum of liquid water . Chem. Phys. Lett. , 132 : 165
  • Ricci , M. A. , Ruocco , G. and Sampoli , M. 1989 . Raman spectra of water in the translational and librational regions. III. Temperature evolution by computer simulation with the TIP4P potential . Mol. Phys. , 67 : 19
  • Madden , P. A. 1991 . “ Les Houches, Session LI 1989: Liquids, Freezing and Glass Transition ” . In Molecular motions in liquids , Edited by: Hansen , J. P. , Levesque , D. and Zinn Justin , J. Elsevier Science Publishers .
  • Colthup , N. B. , Daly , L. H. and Wiberley , S. E. 1990 . Introduction to Infrared and Raman spectroscopy , San Diego : Academic Press Inc. .
  • Berendsen , H. J. C. , Postma , J. P. M. , van Gunsteren , W. F. , DiNola , A. and Haak , J. R. 1984 . Molecular dynamics with coupling to an external bath . J. Phys. Chem. , 81 : 3684
  • Wallqvist , A. and Telemann , O. 1991 . Properties of flexible water models . Mol. Phys. , 74 : 515
  • Martí , J. , Padró , J. A. and Guàrdia , E. 1993 . Computer simulation of molecular motions in liquids: Infrared spectra of water and heavy water . Mol. Simul. , 11 : 321

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.