Ae. Galashev et al., MOLECULAR DYNAMIC STUDY OF STABILIZATION OF THE CL--CL- ANION PAIR INSTEAM, Journal of structural chemistry, 37(2), 1996, pp. 252-259
This paper studies the formation of a stable anion pair as a result of
cluster interactions with water molecules (the number of molecules n
= 4, 6, 8, and 14). The hydration shells of the clusters obtained in a
preliminary calculation are destructed to form closed chains of prope
rly oriented water molecules in the space between the anions. The type
of the resulting structure depends on the number of shared water mole
cules. The character of stabilization of the anion pair, determined by
calculating different energy terms, also changes as n increases. The
cyclic structures obtained in the region of the anion pair differ cons
iderably from the structure of isolated Cl-(H2O)(n) clusters and that
of the aqueous solution of NaCl. The capture of water molecules by the
anion pair is manifested in the nucleation of industrial steam.