The role of nonadditive effects in the first solvation shell of Na+and Mg2+in liquid ammonia: Monte Carlo studies including three-body corrections

1997 ◽  
Vol 106 (14) ◽  
pp. 6076-6081 ◽  
Author(s):  
Supot Hannongbua
Keyword(s):  
Monte Carlo ◽  
Liquid Ammonia ◽  
Solvation Shell ◽  
Monte Carlo Studies ◽  
Three Body ◽  
Nonadditive Effects

scholarly journals Quantum Monte Carlo studies of a trimer scaling function with microscopic two- and three-body interactions

2021 ◽  
Vol 104 (3) ◽  
Author(s):  
Lucas Madeira ◽  
Tobias Frederico ◽  
Stefano Gandolfi ◽  
Lauro Tomio ◽  
Marcelo T. Yamashita
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Scaling Function ◽  
Monte Carlo Studies ◽  
Three Body

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

Cluster Formation in a Concentrated Lithium-Liquid Ammonia Solution. A Monte Carlo Study

1997 ◽  
Vol 52 (11) ◽  
pp. 828-834 ◽  
Author(s):  
S. Hannongbua ◽  
S. Kokpol ◽  
Z. Gurskii ◽  
K. Heinzinger
Keyword(s):  
Monte Carlo ◽  
Liquid Ammonia ◽  
Cluster Formation ◽  
Lithium Ion ◽  
Monte Carlo Study ◽  
Solvation Shell ◽  
Ammonia Solution ◽  
Distribution Functions ◽  
Octahedral Plane ◽  
Explicit Consideration

Abstract Results of a Monte Carlo study of a lithium-liquid ammonia solution at 240 K are reported. The basic cube contained 135 Li+ and 1025 NH3 . With an experimental density of 0.554 g/cm3 a side-length of 37.89 Å resulted. The pseudopotential theory is employed, which permits the exclusion of the electrons from an explicit consideration. The structure of the solution is described by various site-site radial distribution functions. The six ammonia molecules in the first solvation shell of the lithium ion are arranged octahedrally. Clusters are formed which consist almost exclusively of two solvated Li+ which have simultaneously either one ammonia molecule or an octahedral edge or an octahedral plane in common. About one third of the ammonia molecules belong to the bulk phase.

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