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Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies
Author(s) -
Barysz Maria,
Kȩdziera Dariusz,
Leszczyński Jerzy,
Bilewicz Aleksander
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21038
Subject(s) - relativistic quantum chemistry , chemistry , hydrolysis , quantum chemistry , alkaline earth metal , metal , molecule , computational chemistry , spin (aerodynamics) , quantum chemical , physics , atomic physics , thermodynamics , organic chemistry , supramolecular chemistry
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. Int J Quantum Chem, 2006