Molecular Ornstein-Zernike self-consistent-field approach to hydrated electron

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Abstract

Molecular 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 -2.77 eV. The vertical excitation energy is 2.31 eV. In the excited state, the electronic energy is lowered by 0.69 eV by the solvent relaxation and the energy gap between the first excited and ground states becomes 0.30 eV. The electronic properties and solvent distrubutions are discussed by analyzing the radial distribution functions and the electron-solvent multipole interaction energies.

Original languageEnglish
Pages (from-to)1214-1221
Number of pages8
JournalProcedia Computer Science
Volume4
DOIs
Publication statusPublished - 2011
Externally publishedYes
Event11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
Duration: Jun 1 2011Jun 3 2011

All Science Journal Classification (ASJC) codes

  • Computer Science(all)

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