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.

An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations

1986 ◽  
Vol 30 (5) ◽  
pp. 663-670 ◽  
Author(s):  
A. Gonzàlez-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Intermolecular Potential

Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

1988 ◽  
Vol 43 (2) ◽  
pp. 143-146
Author(s):  
Supot V. Hannongbua ◽  
Sirirat U. Kokpol ◽  
Suchada Kreawsrikul ◽  
Supa Polman ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Lithium Ion ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Lcao Mo

The intermolecular interaction for ammonia-lithium ion has been investigated based on the LCAO-MO-SCF method, with double zeta basis set including polarization. The potential functions were constructed firstly from 50 ammonia configuration. Then 50 additional random configurations were added to test the quality of the function. The results show that even 100 configurations are not enough to obtain convergency, but the quality of the function obtained by well-selected points of the surface is already sufficient for simulation purposes.

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.

H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

2015 ◽  
Vol 17 (45) ◽  
pp. 30613-30623 ◽  
Author(s):  
David Cappelletti ◽  
Alessio Bartocci ◽  
Federica Frati ◽  
Luiz F. Roncaratti ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Molecular Beam ◽  
Electron Density Redistribution ◽  
Transfer Effects

Electron density redistribution upon the formation of the water–methane complex arises from polarisation and charge transfer effects.

Intermolecular Potential Function for Hydroxylamine Dimer Interactions from ab initio Calculations

1991 ◽  
Vol 46 (1-2) ◽  
pp. 32-38 ◽  
Author(s):  
Yanos Michopoulos ◽  
Peter Botschwina ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Good Reproduction ◽  
Electron Correlation Effects ◽  
Mc Simulation ◽  
Electrostatic Interpretation ◽  
Selection Of

AbstractThe derivation of an intermolecular potential function for the interaction of two hydroxylamine molecules, based on ab initio SCF-ECP calculations is reported. Ab initio values were compared for selected geometries with those obtained from calculations with much larger basis sets, inluding electron correlation effects by the CEPA method. A total 658 energy values were then fitted to an analytic sum of atom-atom isotropic pair potential functions, whose functional form was given a simple electrostatic interpretation. The major difficulties, arising from the relatively low values of the stabilisation energies of the system and the numerous possibilities to form hydrogen bonds, were overcome by a careful selection of sufficient points on the potential hypersurface, introduction of cut-offs and weight factors. The obtained function was seen to be able to give a good reproduction of the interaction energies and proved suitable in a preliminary MC simulation

Intermolecular potential function for methanol dimer interactions from ab initio calculations

1992 ◽  
Vol 166 (3) ◽  
pp. 341-360 ◽  
Author(s):  
Eugen H.S. Anwander ◽  
Michael M. Probst ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Intermolecular Potential
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