Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies

Abstract

The relativistic spin-averaged Douglas-Kroll theory at the level of the MP2 and CCSD(T) approximations has been applied to explain the hydrolysis trends for the Group 2 dications through the investigation of the structure and energetics of the model complexes with the water molecule. The parallel nonrelativistic calculations have been performed to show the possible role of the relativistic effect on the structure and hydrolysis of the heaviest metal cations. The calculated data are compared with the recent experimental results. © 2006 Wiley Periodicals, Inc.