Quantum and statistical studies of liquids. 1. An intermolecular potential function for the hydrogen fluoride dimer from ab initio 6-31G computations

1978 ◽  
Vol 100 (16) ◽  
pp. 4942-4945 ◽  
Author(s):  
William L. Jorgensen ◽  
Michael E. Cournoyer
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Hydrogen Fluoride ◽  
Intermolecular Potential ◽  
Statistical Studies

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

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.

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

The Interaction of Magnesium Cyclen Complex with Water

1987 ◽  
Vol 42 (8) ◽  
pp. 871-874 ◽  
Author(s):  
Vithaya W. Ruangpornvisuti ◽  
Michael M. Probst ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Molecular Orbital ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Molecular Orbital Calculations ◽  
Interaction Function ◽  
Calculated Energy

An intermolecular potential function for the magnesium complex of 1,4,7,10-tetraazacyclododecane (cyclen) and water has been derived from ab initio molecular orbital calculations. The form of this interaction function is obtained by fitting 250 points of the calculated energy surface.

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