Molecular Ornstein-Zernike self-consistent-field approach to hydrated electron
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説明
AbstractMolecular Ornstein-Zernike self-consistent-field method is applied to study the electronic properties of hydrated electron. The electronic energies as well as the solvent water distributions are obtained for the ground and excited states. In the ground state, the electronic energy is calculated to be −2:77eV. The vertical excitation energy is 2:31eV. In the excited state, the electronic energy is lowered by 0:69eV by the solvent relaxation and the energy gap between the first excited and ground states becomes 0:30eV. The electronic properties and solvent distrubutions are discussed by analyzing the radial distribution functions and the electron-solvent multipole interaction energies.
収録刊行物
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- Procedia Computer Science
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Procedia Computer Science 4 1214-1221, 2011
Elsevier BV
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詳細情報 詳細情報について
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- CRID
- 1360848657388782592
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- ISSN
- 18770509
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- 資料種別
- journal article
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- データソース種別
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- Crossref
- KAKEN
- OpenAIRE
