HF(H2O)(n) clusters with an excess electron: Ab initio study
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- Title
- HF(H2O)(n) clusters with an excess electron: Ab initio study
- Authors
- Odde, S; Mhin, BJ; Lee, HM; Kim, KS
- Date Issued
- 2004-12-08
- Publisher
- AMER INST PHYSICS
- Abstract
- The structures of electron-bound and neutral clusters of HF(H2O)n (n=1-3) were optimized at the level of second-order Moller-Plesset perturbation theory (MP2). Then, the energies were studied using the coupled cluster singles, doubles, and perturbative triples correction [CCSD(T)] method. The vertical detachment energies of the electron-bound clusters for n=1-3 are 60, 180, and similar to300 meV, respectively. In the case of the n=3, two structures are competing energetically. The electron-bound clusters for n=1 and 2 are 1.5 and 1.8 kcal/mol more stable than the neutral, while that for n=3 is 0.6-0.9 kcal/mol less stable. The excess electron is stabilized in the surface-bound state of the dipole oriented structures of the hydrated acid clusters. Vibrational spectra of the electron-bound clusters are discussed. (C) 2004 American Institute of Physics.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10790
- DOI
- 10.1063/1.1812740
- ISSN
- 0021-9606
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL PHYSICS, vol. 121, no. 22, page. 11083 - 11087, 2004-12-08
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