Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

2002 ◽  
Vol 116 (4) ◽  
pp. 1493-1499 ◽  
Author(s):  
Sotiris S. Xantheas ◽  
Christian J. Burnham ◽  
Robert J. Harrison
Keyword(s):  
First Principles ◽  
Water Clusters ◽  
Interaction Models

Temperature dependent structural variations of OH−(H2O)n, n = 4–7: effects on vibrational and photoelectron spectra

2015 ◽  
Vol 17 (29) ◽  
pp. 19162-19172 ◽  
Author(s):  
Ren-Jie Lin ◽  
Quoc Chinh Nguyen ◽  
Yew-Soon Ong ◽  
Kaito Takahashi ◽  
Jer-Lai Kuo
Keyword(s):  
First Principles ◽  
Water Clusters ◽  
Photoelectron Spectra ◽  
Structural Variations ◽  
Temperature Dependent

In this work, we identified a large number of structurally distinct isomers of midsized deprotonated water clusters using first-principles methods.

scholarly journals First-principles energetics of water clusters and ice: A many-body analysis

2013 ◽  
Vol 139 (24) ◽  
pp. 244504 ◽  
Author(s):  
M. J. Gillan ◽  
D. Alfè ◽  
A. P. Bartók ◽  
G. Csányi
Keyword(s):  
First Principles ◽  
Water Clusters ◽  
Many Body

Structure and vibrational spectra of small water clusters from first principles simulations

2010 ◽  
Vol 133 (1) ◽  
pp. 014302 ◽  
Author(s):  
Dongdong Kang ◽  
Jiayu Dai ◽  
Yong Hou ◽  
Jianmin Yuan
Keyword(s):  
Vibrational Spectra ◽  
First Principles ◽  
Water Clusters ◽  
Small Water

scholarly journals Predictions for water clusters from a first-principles two- and three-body force field

2014 ◽  
Vol 140 (19) ◽  
pp. 194101 ◽  
Author(s):  
Urszula Góra ◽  
Wojciech Cencek ◽  
Rafał Podeszwa ◽  
Ad van der Avoird ◽  
Krzysztof Szalewicz
Keyword(s):  
Force Field ◽  
First Principles ◽  
Body Force ◽  
Water Clusters ◽  
Three Body

scholarly journals A ‘first principles’ potential energy surface for liquid water from VRT spectroscopy of water clusters

2004 ◽  
Vol 363 (1827) ◽  
pp. 493-508 ◽  
Author(s):  
Nir Goldman ◽  
Claude Leforestier ◽  
R. J. Saykally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Liquid Water ◽  
First Principles ◽  
Energy Surface ◽  
Water Clusters ◽  
Water Dimer ◽  
Phase Cluster ◽  
Vibration Rotation ◽  
First Time

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.

A theoretical study of trivalent lanthanide ion microsolvation in water clusters from first principles

2005 ◽  
Vol 241 (2-3) ◽  
pp. 283-294 ◽  
Author(s):  
Sean R. Hughes ◽  
Tao-Nhân Nguyen ◽  
John A. Capobianco ◽  
Gilles H. Peslherbe
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Water Clusters ◽  
Lanthanide Ion ◽  
Trivalent Lanthanide
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