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Thermal motion from monte carlo simulations of aqueous ionic solutions
Author(s) -
Marchese Francis T.,
Beveridge David L.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290405
Subject(s) - aqueous solution , monte carlo method , ionic bonding , ellipsoid , thermal , ion , solvation shell , chemistry , molecular dynamics , molecule , octahedron , chemical physics , hydrogen , materials science , statistical physics , physics , computational chemistry , thermodynamics , solvation , mathematics , organic chemistry , astronomy , statistics
The statistical pattern recognition procedure of Marchese and Beveridge for the analysis of Monte Carlo simulations of aqueous ionic solutions [J. Am. Chem. Soc. 106 , 3713 (1984)] has been extended to include average hydrogen positions as well as oxygen positions. In addition, thermal ellipsoids have been calculated for each atom and displayed graphically. Application of this procedure to the analysis of a dilute aqueous solution of Zn ++ reveals an octahedral arrangement of water molecules within the ion's first hydration shell. The thermal ellipsoids show that most of the water motion is manifest in the hydrogen atoms.