Stepwise Hydration of Phosphate Anion: A Microscopic Theory Connecting Domain of Instability and Stability

摘要

Present theoretical calculations predict that the phosphate-water clusters, PO43-H2O(n=1-8) are unstable due to spontaneous electron loss. Microscopic theory-based expression is applied to extract vertical detachment energies for the larger clusters (n > 8) including the bulk (n = ). We do observe an excellent agreement (within 5.1%) between theory and experiment for the bulk detachment energy. It is observed that at least 14 water molecules are essential to stabilize the phosphate anion against spontaneous electron loss. Present theoretical investigations can provide information about the domain of stability (experimentally accessible region) from the knowledge of the domain of instability (experimentally inaccessible region). Bulk solvation energy of phosphate anion is also calculated from the microscopic theory-based expression. (c) 2014 Wiley Periodicals, Inc.