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A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

Authors :
Goldman N
Leforestier C
Saykally RJ
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