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.

scholarly journals Computing vibration–rotation-tunnelling levels of HOD dimer

2019 ◽  
Vol 21 (7) ◽  
pp. 3527-3536
Author(s):  
Xiao-Gang Wang ◽  
Tucker Carrington
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Dimer ◽  
Vibration Rotation

Using an accurate 6D water dimer potential energy surface, we compute vibration–rotation-tunnelling levels of HOD dimer, by assuming that the two monomers are rigid.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

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 Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

2020 ◽  
Author(s):  
Marc Riera ◽  
Justin J. Talbot ◽  
Ryan P. Steele ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Water Clusters ◽  
Quantitative Description ◽  
Experimental Spectrum ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Three Body

<div> <div> <div> <p>A quantitative description of the interactions between ions and water is key to characterizing the role played by ions in mediating fundamental processes that take place in aqueous environments. At the molecular level, vibrational spectroscopy provides a unique means to probe the multidimensional potential energy surface of small ion−water clusters. In this study, we combine the MB-nrg potential energy functions recently developed for ion−water interactions with perturbative corrections to vibrational self-consistent field theory and the local-monomer approximation to disentangle many-body effects on the stability and vibrational structure of the Cs+(H2O)3 cluster. Since several low-energy, thermodynamically accessible isomers exist for Cs+(H2O)3, even small changes in the description of the underlying potential energy surface can result in large differences in the relative stability of the various isomers. Our analysis demonstrates that a quantitative account for three-body energies and explicit treatment of cross-monomer vibrational couplings are required to reproduce the experimental spectrum. </p> </div> </div> </div>

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