Terahertz vibration–rotation–tunneling spectroscopy of water clusters in the translational band region of liquid water

2001 ◽  
Vol 114 (9) ◽  
pp. 3994-4004 ◽  
Author(s):  
Frank N. Keutsch ◽  
Mac G. Brown ◽  
Poul B. Petersen ◽  
Richard J. Saykally ◽  
Michel Geleijns ◽  
...  
Keyword(s):  
Liquid Water ◽  
Water Clusters ◽  
Tunneling Spectroscopy ◽  
Band Region ◽  
Vibration Rotation

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.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

ChemInform Abstract: Computational Studies of Atmospherically-Relevant Chemical Reactions in Water Clusters and on Liquid Water and Ice Surfaces

ChemInform ◽  
2015 ◽  
Vol 46 (17) ◽  
pp. no-no
Author(s):  
R. Benny Gerber ◽  
Mychel E. Varner ◽  
Audrey D. Hammerich ◽  
Sampsa Riikonen ◽  
Garold Murdachaew ◽  
...  
Keyword(s):  
Chemical Reactions ◽  
Liquid Water ◽  
Water Clusters ◽  
Computational Studies ◽  
Ice Surfaces ◽  
Atmospherically Relevant

Size-Dependent Dielectric Properties of Liquid Water Clusters

2002 ◽  
pp. 284-298 ◽  
Author(s):  
Joel E. Boyd ◽  
Ari Briskman ◽  
Alan Mikhail ◽  
Vicki Colvin ◽  
Daniel Mittleman
Keyword(s):  
Dielectric Properties ◽  
Liquid Water ◽  
Water Clusters ◽  
Size Dependent
Sign in / Sign up

Export Citation Format

Share Document