Study of Solvation of Fluoride and Chloride Ions in Water: A Theoretical Approach

Abstract

Theoretical methods have been utilized to study the solvation of fluoride and chloride ions by water. The
number of water molecules has been varied from one to four. Geometry optimization has been performed using
B3LYP level employing two different basis sets, 6-311G++ and LanL2DZ and also HF method with 6-311G++
basis set. The results have been compared.