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A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.
- Source :
-
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences [Philos Trans A Math Phys Eng Sci] 2005 Feb 15; Vol. 363 (1827), pp. 493-508. - Publication Year :
- 2005
-
Abstract
- We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). 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 with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.
Details
- Language :
- English
- ISSN :
- 1364-503X
- Volume :
- 363
- Issue :
- 1827
- Database :
- MEDLINE
- Journal :
- Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
- Publication Type :
- Academic Journal
- Accession number :
- 15664895
- Full Text :
- https://doi.org/10.1098/rsta.2004.1504