Theoretical study of microscopic solvation of LiCl in water clusters:: LiCl(H2O)n(n=1-4)

A number of low-lying structures of LiCl (H2O)(n) (n = 1-4) clusters have been identified by ab initio Monte Carlo simulated annealing (MCSA), a procedure which efficiently samples a potential energy surface. Monte Carlo energies were computed by the B3-LYP density functional method with 6-31G(*) basis sets. Geometries were refined in full conventional optimizations, and frequency analyses were performed at both the B3-LYP and MP2 levels. 6-311 + + (2d,2p) basis sets were employed in the geometry refinements of the one- and two-water clusters, 6-311 + G(* *) for the three- and four-water clusters. Energy ordering was tested by performing single-point QCISD(T) calculations at the MP2 optimum geometries. (C) 2000 Elsevier Science B.V. All rights reserved.