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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Hydrated copper and gold monovalent cations: Ab initio study

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Title
Hydrated copper and gold monovalent cations: Ab initio study
Author
Lee, Han MyoungMin, Seung KyuLee, Eun CheolMin, Jung-HyunOdde, SrinivasKim, Kwang S.
Issue Date
2005-02
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.122, no.6, pp.064314
Abstract
To understand the hydration phenomena of noble transition metals, we investigated the structures, hydration energies, electronic properties, and spectra of the Cu+(H3O)(1-6) and Au+ (H2O)(1-6) clusters using ab initio calculations. The coordination numbers of these clusters are found to be only two, which is highly contrasted to those of Ag+ (H2O)(n) (which have the coordination numbers of 3-4) as well as the hydrated alkali metal ions (which have the coordination numbers of similar to6). For the possible identification of their interesting hydration structures, we predict their IR spectra for the OH stretch modes. (C) 2005 American Institute of Physics.
URI
https://scholarworks.unist.ac.kr/handle/201301/16517
URL
http://scitation.aip.org/content/aip/journal/jcp/122/6/10.1063/1.1849134
DOI
10.1063/1.1849134
ISSN
0021-9606
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CHM_Journal Papers
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