Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

2014 ◽  
Vol 10 (4) ◽  
pp. 1599-1607 ◽  
Author(s):  
Volodymyr Babin ◽  
Gregory R. Medders ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Water Potential ◽  
First Principles ◽  
Virial Coefficient ◽  
Energy Surface ◽  
Third Virial Coefficient ◽  
Small Clusters

A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)

2004 ◽  
Vol 121 (15) ◽  
pp. 7434-7439 ◽  
Author(s):  
Wenzhen Lai ◽  
Daiqian Xie ◽  
Jinlong Yang ◽  
Dong Hui Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Energy Surface ◽  
Vibrational States

scholarly journals Ab initio potential energy surface, infrared spectrum, and second virial coefficient of the He–CO complex

1995 ◽  
Vol 103 (1) ◽  
pp. 321-332 ◽  
Author(s):  
Robert Moszynski ◽  
Tatiana Korona ◽  
Paul E. S. Wormer ◽  
Ad van der Avoird
Keyword(s):  
Infrared Spectrum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Virial Coefficient ◽  
Energy Surface ◽  
Second Virial Coefficient

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.

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