Application of the Hydrated Ion Concept for Modeling Aqueous Solutions Containing Highly Charged Ions:  A Monte Carlo Simulation of Cr3+in Water Using an ab Initio Intermolecular Potential†

1996 ◽  
Vol 100 (28) ◽  
pp. 11748-11754 ◽  
Author(s):  
Rafael R. Pappalardo ◽  
José M. Martínez ◽  
Enrique Sánchez Marcos
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Highly Charged Ions ◽  
Intermolecular Potential ◽  
Charged Ions ◽  
Hydrated Ion

Monte Carlo simulation of electron emission induced by swift highly charged ions: beyond the linear response approximation

2002 ◽  
Vol 21 (2) ◽  
pp. 125-135 ◽  
Author(s):  
M. Beuve ◽  
M. Caron ◽  
P.D. Fainstein ◽  
M. Galassi ◽  
B. Gervais ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electron Emission ◽  
Linear Response ◽  
Highly Charged Ions ◽  
Charged Ions

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.

Structures and Photoelectron Spectroscopies of Si2C2-Studied with ab Initio Multicanonical Monte Carlo Simulation

1999 ◽  
Vol 103 (32) ◽  
pp. 6442-6447
Author(s):  
Pradipta Bandyopadhyay ◽  
Seiichiro Ten-no ◽  
Suehiro Iwata
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio
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