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.
|Number of pages||8|
|Journal||Procedia Computer Science|
|Publication status||Published - 2011|
|Event||11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore|
Duration: Jun 1 2011 → Jun 3 2011
All Science Journal Classification (ASJC) codes
- Computer Science(all)