Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water

E. Broclawik, A. R. Shaikh, Q. Pei, K. Chiba, Y. Sasaki, H. Tsuboi, Michihisa Koyama, M. Kubo, K. Akutsu, M. Hirota, M. Kitada, H. Hirata, A. Miyamoto

Research output: Contribution to journalArticle

Abstract

Carr-Parrinello MD calculations for a simplistic periodic model of liquid water are performed to probe temperature dependence of infrared activation lifetime. IR activation is classically simulated by adding an appropriate velocity to the proton in a tagged water molecule. The evolution of hydrogen bonding descriptors is monitored through consecutive simulations to spot the onset of qualitative changes in the hydrogen bonding network; they are related to vibrational energy relaxation. The applied ionic simulation temperature (elevated by 20%) decreases the tendency to overbinding characteristic for CP MD calculations. Qualitatively estimated stretch lifetimes are 280, 320 and 400fs for temperatures of 298, 320 and 370K, respectively. This work gives direct evidence of the parallel dependence of both the decay of OH activation and the hydrogen bond network on temperature, which offers a viable explanation for the experimentally observable unusual increase in OH excitation lifetime with temperature.

Original languageEnglish
Pages (from-to)2093-2100
Number of pages8
JournalMolecular Physics
Volume104
Issue number13-14
DOIs
Publication statusPublished - Jul 10 2006

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Molecular Dynamics Simulation
Excited states
Molecular dynamics
molecular dynamics
Temperature
Water
Liquids
activation
liquids
Hydrogen bonds
life (durability)
water
excitation
Chemical activation
Hydrogen Bonding
temperature
hydrogen
tendencies
simulation
Protons

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Broclawik, E., Shaikh, A. R., Pei, Q., Chiba, K., Sasaki, Y., Tsuboi, H., ... Miyamoto, A. (2006). Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water. Molecular Physics, 104(13-14), 2093-2100. https://doi.org/10.1080/00268970600653019

Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water. / Broclawik, E.; Shaikh, A. R.; Pei, Q.; Chiba, K.; Sasaki, Y.; Tsuboi, H.; Koyama, Michihisa; Kubo, M.; Akutsu, K.; Hirota, M.; Kitada, M.; Hirata, H.; Miyamoto, A.

In: Molecular Physics, Vol. 104, No. 13-14, 10.07.2006, p. 2093-2100.

Research output: Contribution to journalArticle

Broclawik, E, Shaikh, AR, Pei, Q, Chiba, K, Sasaki, Y, Tsuboi, H, Koyama, M, Kubo, M, Akutsu, K, Hirota, M, Kitada, M, Hirata, H & Miyamoto, A 2006, 'Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water', Molecular Physics, vol. 104, no. 13-14, pp. 2093-2100. https://doi.org/10.1080/00268970600653019
Broclawik, E. ; Shaikh, A. R. ; Pei, Q. ; Chiba, K. ; Sasaki, Y. ; Tsuboi, H. ; Koyama, Michihisa ; Kubo, M. ; Akutsu, K. ; Hirota, M. ; Kitada, M. ; Hirata, H. ; Miyamoto, A. / Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water. In: Molecular Physics. 2006 ; Vol. 104, No. 13-14. pp. 2093-2100.
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