Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron
SCIE
SCOPUS
- Title
- Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron
- Authors
- Lee, HM; Odde, S; Mhin, BJ; Suh, SB; Kim, KS
- Date Issued
- 2007-01
- Publisher
- TAYLOR & FRANCIS LTD
- Abstract
- A hydroiodic acid molecule is dissociated by more than four water molecules. Here, the effect of an excess electron on the hexahydated hydroiodic acid where the dissociated structure [H3O+(H2O)(5)I-] is much more stable than the undissociated one [(H2O)(6)HI], is investigated. Upon binding an excess electron (e(-)), the cluster releases a hydrogen radical and forms the stable hexahydrated iodide [(H2O)(6)I-] when the initial kinetic energy is above similar to 200 K, due to the small transition barrier (similar to 0.5 eV). The system with the hydrogen radical released, [(H2O)(6)I- + H center dot], is much more stable than the systems with an excess electron, [(H3O)(+){e(-)(H2O)5}I-] or [e(-)(H2O)(2)(H3O)(+)(H2O)(3)I-].
- Keywords
- hydroiodic acid; excess electron; hydrogen radical; cluster; hydrogen detachment; POTENTIAL-ENERGY SURFACES; HYDRONIUM-WATER CLUSTERS; AB-INITIO; VIBRATIONAL-SPECTRA; HYDRATED ELECTRONS; EXCITED-STATE; REAL-TIME; DYNAMICS; ANIONS; MODEL
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/23033
- DOI
- 10.1080/002689707015
- ISSN
- 0026-8976
- Article Type
- Article
- Citation
- MOLECULAR PHYSICS, vol. 105, no. 19-22, page. 2577 - 2581, 2007-01
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