Accurate double many-body expansion potential energy surface for triplet H[sub 3][sup +]. I. The lowest adiabatic sheet (a[sup 3]Σ[sub u][sup +])

2003 ◽  
Vol 118 (6) ◽  
pp. 2637 ◽  
Author(s):  
Mihail Cernei ◽  
Alexander Alijah ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body

scholarly journals Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

2007 ◽  
Vol 111 (7) ◽  
pp. 1172-1178 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
L. A. Poveda ◽  
S. P. J. Rodrigues ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body

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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