Theoretical Studies on the Li+ Ion Hydration System by the Molecular Dynamics Simulations with Ab Initio IMiC MO Method

Abstract

Abstract Molecular dynamics simulations for a lithium cation surrounded with 100 water molecules as a solvent were carried out by using an ab initio integrated multicenter molecular orbitals method (IMiC MO) with HF/6-31G(d,p) level. For the temperature of both 293 and 323 K, the first hydration shell of the lithium cation is preferred to form a tetrahedral structure including four water molecules, and is well separated from the outer hydration shell. The mechanisms for the variation of the coordination number and the exchange of solvent molecules between the first and the second hydration shells were also studied.