Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions

2014 ◽  
Vol 141 (6) ◽  
pp. 064118 ◽  
Author(s):  
Jasper C. Werhahn ◽  
Dai Akase ◽  
Sotiris S. Xantheas
Keyword(s):  
Alkali Metal ◽  
Potential Energy ◽  
Intermolecular Interactions ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Universal Scaling ◽  
Metal Water

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.

Relations between electronegativity and potential energy in the alkali metal molecules

1968 ◽  
Vol 46 (22) ◽  
pp. 2563-2565 ◽  
Author(s):  
S. Szöke ◽  
E. Baitz
Keyword(s):  
Alkali Metal ◽  
Potential Energy ◽  
Energy Function ◽  
Diatomic Molecules ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Chemical Physics ◽  
Energy Functions ◽  
Spectroscopic Parameters ◽  
Potential Energy Functions

Potential energy functions can be constructed by the aid of parameters other than spectroscopic constants to render the possibility of linking different areas in chemical physics. By using a formula connecting force constants of diatomic molecules and bonds in polyatomics, a potential energy function can be obtained by replacing some of the spectroscopic parameters by expressions based on the use of electronegativities.

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 ◽  
Vol 73 (3) ◽  
pp. 1281-1287 ◽  
Author(s):  
M. Balsera ◽  
S. Stepaniants ◽  
S. Izrailev ◽  
Y. Oono ◽  
K. Schulten
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simulated Force
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