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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 8
BKCSDE 31(8)
August 20, 2010 

 
Title
Basis Set Superposition Error on Structures and Complexation Energies of Organo-Alkali Metal Iodides
Author
Chang Kon Kim, Hui Zhang, Sung Hoon Yoon, Jongok Won, Chan Kyung Kim*
Keywords
Alkali metal iodides, Basis set superposition error, Dissociation energy, Density functional theory
Abstract
Theoretical studies have been performed to study the binding characteristics of the alkali metal iodides, M―I (M = Li, Na, K), to poly(ethylene oxide) (PEO, I), poly(ethylene amine) (PEA, II) and poly(ethylene N-methylamine) (PEMA, III) via the B3LYP method. In this study, two types of complexes, singly-coordinated systems (SCS) and doublycoordinated systems (DCS), were considered, and dissociation energies (ΔED) were calculated both with and without basis set superposition error (BSSE). Two types of counterpoise (CP) approach were investigated in this work, but the ΔED values corrected by using the function CP (fCP) correction exhibited an unusual trend in some cases due to deformation of the sub-units. This problem was solved by including geometry relaxation in the CP-corrected (GCP) interaction energy. On the other hand, the effects of the BSSE on the structures were very small when the complexes were re-optimized on the CP-corrected (RCP) potential energy surface (PES), even if the bond lengths between X and M+ (dX-M+) and between M+ and I- (dM+―I-) were slightly lengthened. Therefore, neither the GCP nor RCP corrections made much difference to the dissociation energies.
Page
2228 - 2234
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