Fluoride Research Today is a free monthly online journal that collates and summarizes the latest research about Fluoride, including details on toothpaste, water, treatment, dangers.

Solvation of excess electrons in LiF ionic pair matrix: evidence for a solvated dielectron from ab initio molecular dynamics simulations and calculations.

Zhang L, Yan S, Cukier RI, Bu Y

Key Laboratory for Colloid and Interface Chemistry of Ministry of Education, The Modeling & Simulation Chemistry Division, School of Chemistry & Chemical Engineering, Shandong University, Jinan, 250100, P. R. China.

Ab initio molecular dynamics simulations and first-principles calculations reveal the existence of a solvated dielectron species, (2e)s, in an LiF ionic matrix. The nature of the solvation mechanism and the stability of the species was explored. In addition to electrostatic interactions, a hole-orbital coupling among solvent molecules may significantly enhance the stability of the solvated electrons and govern the extent of electron solvation. This hole-orbital coupling is different from either an electrostatic coupling or conventional chemical bonding, and it may be described as a transition between them.

Published 21 March 2008 in J Phys Chem B, 112(12): 3767-72.
Full-text of this article is available online (may require subscription).

© 2004-2008 Fluoride Research Today. All Rights Reserved.