Cu+in Liquid Ammonia and in Water:  Intermolecular Potential Function and Monte Carlo Simulation

1999 ◽  
Vol 103 (50) ◽  
pp. 11115-11120 ◽  
Author(s):  
Harno D. Pranowo ◽  
A. H. Bambang Setiaji ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Function ◽  
Liquid Ammonia ◽  
Intermolecular Potential

Li+ in liquid hydroxylamine: intermolecular potential function and Monte Carlo simulation

1993 ◽  
Vol 172 (1) ◽  
pp. 7-12 ◽  
Author(s):  
Pornthep Sompornpisut ◽  
Sirirat Kokpol ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Function ◽  
Intermolecular Potential

A Monte Carlo Study on a Magnesium Cyclen Complex

1988 ◽  
Vol 43 (8-9) ◽  
pp. 797-800
Author(s):  
Vithaya W. Ruangpornvisuti ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Hydration Shell ◽  
Monte Carlo Study ◽  
Intermolecular Potential ◽  
Water Molecules ◽  
First Hydration Shell

AbstractA Monte Carlo simulation has been performed to study the hydration of the magnesium complex of 1,4,7,10-tetraazacyclododecane (cyclen). An intermolecular potential function for magnesium cyclen complex and water, derived from ab initio calculations was used. The first hydration shell results to consist of 18 water molecules.

The structure of Co2+ in liquid ammonia: Monte Carlo simulation including three-body correction

2006 ◽  
Vol 324 (2-3) ◽  
pp. 573-578 ◽  
Author(s):  
Harno D. Pranowo ◽  
Mudasir ◽  
Cahyarini Kusumawardani ◽  
Sukisman Purtadi
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Liquid Ammonia ◽  
Three Body

Chloride Ion in Liquid Hydroxylamine: Pair Potential Function and Monte Carlo Simulation

1994 ◽  
Vol 49 (7-8) ◽  
pp. 797-801
Author(s):  
Pornthep Sompornpisut ◽  
Sirirat Kokpol ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Function ◽  
Energy Surface ◽  
Pair Potential ◽  
Chloride Ion ◽  
Solvation Shell ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Solvent Molecules

Abstract An analytical pair potential function for the Cl--NH2OH interaction energy surface has been constructed based on basis set superposition error corrected ECP/DZP ab initio calculations. The potential has been tested by Monte Carlo simulation of a solution of one chloride ion in liquid hydroxylamine at 32 °C, leading to the conclusion that under these conditions Cl-forms a solvation shell of eight solvent molecules, coordinated via OH hydrogens.

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