MOLECULAR-DYNAMICS APPLIED TO THE STUDY OF THE HYDRATION SHELLS OF THE HYDRATED ELECTRON AND THE CL- AND LI+ IONS

The structures of the hydration shells of the ions Li+ and Cl- and of the hydrated electron have been studied using molecular dynamics simulations in conjunction with the Feynman path integral method. The results show that the quantum fluctuations of the excess electron in water cause principally fluctuations in the radius of the cavity trapping the electron. On the other hand, it has been found that the orientation of the molecules of water in the electric field of the electron is as large as that found in the hydration shells of Cl-.