TY - JOUR
T1 - Molecular Ornstein-Zernike self-consistent-field approach to hydrated electron
AU - Yoshida, Norio
N1 - Funding Information:
The author would like to give heartful thanks to Prof. Shigeki Kato, Kyoto University, who provided carefully considered comments to design this work. The author is also grateful to Prof. Fumio Hirata, Institute for Molecular Science, for invaluable discussion. Numerical calculations were partily carried out at the IMS computer center. This work was supported by the Grant-in-Aid for Scientific Research for young scientist from the Ministry of Education in Japan.
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
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U2 - 10.1016/j.procs.2011.04.130
DO - 10.1016/j.procs.2011.04.130
M3 - Conference article
AN - SCOPUS:79958243821
SN - 1877-0509
VL - 4
SP - 1214
EP - 1221
JO - Procedia Computer Science
JF - Procedia Computer Science
T2 - 11th International Conference on Computational Science, ICCS 2011
Y2 - 1 June 2011 through 3 June 2011
ER -