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Dissolution nature of the lithium hydroxide by water molecules SCIE SCOPUS

Title
Dissolution nature of the lithium hydroxide by water molecules
Authors
Veerman, ALee, HMKim, KS
Date Issued
2005-08-22
Publisher
AMER INST PHYSICS
Abstract
The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of LiOH hydrated by up to seven water molecules are investigated by using the density-functional theory and the Moller-Plesset second-order perturbation theory (MP2). Further accurate analysis based on the coupled-cluster theory with singles, doubles, and perturbative triples excitations agrees with the MP2 results. The Li-OH stretch mode significantly shifts with the increase of water molecules, and it eventually disappears upon dissociation. It is revealed that seven water molecules are needed for the stable dissociation of LiOH (as a completely dissociated conformation), in contrast to the cases of RbOH and CsOH which require four and three water molecules, respectively. (c) 2005 American Institute of Physics.
URI
https://oasis.postech.ac.kr/handle/2014.oak/10799
DOI
10.1063/1.2010470
ISSN
0021-9606
Article Type
Article
Citation
JOURNAL OF CHEMICAL PHYSICS, vol. 123, no. 8, 2005-08-22
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