An accurate pair potential function for diatomic systems

2014 ◽  
Vol 591 ◽  
pp. 69-77 ◽  
Author(s):  
Jianing Colin Xie ◽  
Tapas Kar ◽  
Rui-Hua Xie
Keyword(s):  
Potential Function ◽  
Pair Potential ◽  
Diatomic Systems

Improved pair-potential function for diatomic systems

2014 ◽  
Vol 593 ◽  
pp. 77-82 ◽  
Author(s):  
Jianing Colin Xie ◽  
Tapas Kar ◽  
Sudhanshu K. Mishra ◽  
Rui-Hua Xie
Keyword(s):  
Potential Function ◽  
Pair Potential ◽  
Diatomic Systems

The ArKr pair potential function

1978 ◽  
Vol 57 (1) ◽  
pp. 128-130 ◽  
Author(s):  
B. Schramm
Keyword(s):  
Potential Function ◽  
Pair Potential

Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections

1991 ◽  
Vol 46 (4) ◽  
pp. 357-362 ◽  
Author(s):  
Bernd M. Rode ◽  
Saiful M. Islam
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Potential Function ◽  
Hydration Shell ◽  
Pair Potential ◽  
Computational Effort ◽  
Direct Construction ◽  
Simple Method ◽  
Dilute Aqueous Solution ◽  
Simple Pair

Abstract Monte Carlo simulations for a Cu2+ ion in infinitely dilute aqueous solution were performed on the basis of a simple pair potential function leading to a first-shell coordination number of 8, in contrast to experimental data. A simple method was introduced therefore, which allows the direct construction of a pair potential containing the most relevant 3-body interactions by means of a correction for the nearest neighbour ligands in the ion's first hydration shell. This procedure leads to much improved results, without significant increase in computational effort during potential construction and simulation

scholarly journals Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

1990 ◽  
Vol 45 (2) ◽  
pp. 184-188
Author(s):  
Saiful Islam ◽  
E. H. S. Anwander ◽  
M. M. Probst ◽  
B. M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Ab Initio Calculation ◽  
Energy Surface ◽  
Pair Potential ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Dynamics Simulations ◽  
Effective Core Potentials

AbstractAn analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

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