Structure, vertical electron-detachment energy, and O-H stretching frequencies of e+(H2O)(12)
SCIE
SCOPUS
- Title
- Structure, vertical electron-detachment energy, and O-H stretching frequencies of e+(H2O)(12)
- Authors
- Kim, J; Park, JM; Oh, KS; Lee, JY; Lee, S; Kim, KS
- Date Issued
- 1997-06-22
- Publisher
- AMER INST PHYSICS
- Abstract
- The first comprehensive ab initio study is performed on an excess electron bound to the water dodecamer to find out if this wet electron can be regarded as a precursor of the fully solvated electron. Various structures of the wet electron are explored using ab initio calculations. Among a number of possible geometries categorized as unbounded, surface, internal, and partially internal excess-electron states, the lowest-energy conformer is predicted to be a structure of a partially internal state. The predicted vertical electron-detachment energy of this structure is in good agreement with the experimental value of Coe et al. [J. Chem. Phys. 92, 3980 (1990)]. This indicates that in the experiment the partially internal excess-electron state structure would have been detected. The electronic structure, interactions between the excess electron and dangling H atoms (e... H interaction), and red-shifts of the O-H stretching frequencies with strong IR intensities are discussed. (C) 1997 American Institute of Physics.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10731
- DOI
- 10.1063/1.474106
- ISSN
- 0021-9606
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL PHYSICS, vol. 106, no. 24, page. 10207 - 10214, 1997-06-22
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