Configurational effect on ion-pair interaction energies and intermolecular potential energy functions in imidazolium-based ionic liquids: A theoretical study

2018 ◽  
Vol 263 ◽  
pp. 158-173 ◽  
Author(s):  
Motahare Sadeghi Googheri ◽  
Mohammad Sadegh Sadeghi Googheri ◽  
Samira Hozhabr Araghi
Keyword(s):  
Ionic Liquids ◽  
Potential Energy ◽  
Theoretical Study ◽  
Pair Interaction ◽  
Ion Pair ◽  
Intermolecular Potential ◽  
Interaction Energies ◽  
Energy Functions ◽  
Potential Energy Functions

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.

Intermolecular potential energy functions and Gruneisen Parameters of simple molecular crystals

1974 ◽  
Vol 26 (2) ◽  
pp. 284-287 ◽  
Author(s):  
V. Chandrasekharan ◽  
D. Farbre ◽  
M.M. Thiery ◽  
E. Uzan ◽  
M.C.A. Donkersloot ◽  
...  
Keyword(s):  
Potential Energy ◽  
Molecular Crystals ◽  
Intermolecular Potential ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Grüneisen Parameters ◽  
Gruneisen Parameters

scholarly journals Intermolecular Potential Energy Functions for Simple Molecules

Nature ◽  
1964 ◽  
Vol 204 (4959) ◽  
pp. 678-678 ◽  
Author(s):  
J. H. DYMOND ◽  
M. RIGBY ◽  
E. B. SMITH
Keyword(s):  
Potential Energy ◽  
Intermolecular Potential ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simple Molecules
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