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The role of basis set superposition error in water addition reactions to Ln(III) cations
Author(s) -
Kvamme Brandon,
Wander Matthew C. F.,
Clark Aurora E.
Publication year - 2009
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.22139
Subject(s) - counterpoise , chemistry , basis set , superposition principle , dipole , ion , coupled cluster , work (physics) , computational chemistry , atomic physics , series (stratigraphy) , thermodynamics , molecule , physics , density functional theory , quantum mechanics , organic chemistry , paleontology , biology
Our goal in this work was to characterize the importance of basis set superposition error (BSSE) in the reaction energetics of water addition to highly charged metal ions that exhibit strong ion‐dipole interactions with water. The gas phase water addition reactions, M(H 2 O) N 3++ H 2 O → M(H 2 O) N + 1 3+[M = La(III), Lu(III); N = 0–8] have been studied, with a particular emphasis on a posteriori methods for calculating BSSE and its constituent energetic components as a function of M(H 2 O) N 3+cluster size and water basis set. Because of accumulation of BSSE within the subclusters in the reaction series, the successive reaction counterpoise method for determining the BSSE correction interaction energies is advocated. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009