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Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

A Molecular Dynamics Simulation of the Structure of Sodium Ion in Liquid Ammonia

S Hannongbua

Australian Journal of Chemistry 44(3) 447 - 456
Published: 1991

Abstract

The structural properties of Na1/ammonia solution have been studied by means of a molecular dynamics simulation, the experimental density of pure liquid ammonia being used. In contrast to the previous study for the lithium ion in liquid ammonia, a free orientation of the ammonia molecules in the first solvation shell of the sodium ion has been found. The effects of elevated temperature on the structure function of the cationic solvation shell could be observed clearly i.e., an increase in temperature leads to significant changes in molecular orientation and an increase in the average dipole moment of solvated ammonia. The intramolecular geometry changes of an ammonia molecule relative to the pure liquid were similar to those reported for Li1/ammonia solution.

https://doi.org/10.1071/CH9910447

© CSIRO 1991

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