8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Tue 611:23-14:00P2.87Molecular Ornstein-Zernike self-consistent-fieldapproach to hydrated electronNorio Yoshida 1 and Fumio Hirata 11 Institute for Molecular Science, Myodaiji, 4448585, Okazaki, JapanMolecular Ornstein-Zernike self-consistent-field method is applied to study the electronic propertiesof hydrated electron. The electronic energies as well as the solvent water distributions areobtained for the ground and excited states. In the ground state, the electronic energy is calculatedto be -2.77 eV. The vertical excitation energy is 2.31 eV. In the excited state, the electronic energyis lowered by 0.69 eV by the solvent relaxation and the energy gap between the first excited andground states becomes 0.30 eV. The electronic properties and solvent distributions are discussed byanalyzing the radial distribution functions and the electron-solvent multipole interaction energies.87