Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: Ab Initio study
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SCOPUS
- Title
- Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: Ab Initio study
- Authors
- Park, J; Kolaski, M; Lee, HM; Kim, KS
- Date Issued
- 2004-08-15
- Publisher
- AMER INST PHYSICS
- Abstract
- We have carried out ab initio and density functional theory calculations of hydrated rubidium cations. The calculations involve a detailed evaluation of the structures, thermodynamic properties, and IR spectra of several plausible conformers of Rb+(H2O)(n=1-8) clusters. An extensive search was made to find out the most stable conformers. Since the water-water interactions are important in hydrated Rb+ complexes, we investigated the vibrational frequency shifts of the OH stretching modes depending on the number of water molecules and the presence/absence of outer-shell water molecules. The predicted harmonic and anharmonic vibrational frequencies of the aqua-Rb+ clusters reflect the H-bonding signature, and would be used in experimental identification of the hydrated structures of Rb+ cation. (C) 2004 American Institute of Physics.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10793
- DOI
- 10.1063/1.1772353
- ISSN
- 0021-9606
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL PHYSICS, vol. 121, no. 7, page. 3108 - 3116, 2004-08-15
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