A "First Principles" Potential Energy Surface for Liquid Water from VRT Spectroscopy of Water Clusters
Journal Article
·
· Published in: Philosophical Transactions of the Royal Society A, vol. 363, n/a, December 13, 2004, pp. 493-508
OSTI ID:15014741
We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15014741
- Report Number(s):
- UCRL-JRNL-204384; TRN: US200802%%1372
- Journal Information:
- Published in: Philosophical Transactions of the Royal Society A, vol. 363, n/a, December 13, 2004, pp. 493-508, Vol. 363
- Country of Publication:
- United States
- Language:
- English
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