i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

2015 ◽  
Vol 120 (8) ◽  
pp. 1822-1832 ◽  
Author(s):  
Daniel J. Arismendi-Arrieta ◽  
Marc Riera ◽  
Pushp Bajaj ◽  
Rita Prosmiti ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Water Potential ◽  
Interaction Potentials ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Water Interaction

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

2016 ◽  
Vol 18 (44) ◽  
pp. 30334-30343 ◽  
Author(s):  
Marc Riera ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Alkali Metal ◽  
Potential Energy ◽  
Ab Initio ◽  
Water Potential ◽  
Metal Ion ◽  
Alkali Metal Ions ◽  
Water Molecules ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Water Interaction

A new set of i-TTM potential energy functions describing the interactions between alkali metal ions and water molecules is reported.

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

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