Density matrix and eigenstates for an excess electron in water |
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Authors: | Ashok Sethia Shinichi Miura Fumio Hirata |
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Affiliation: | a Theoretical Division, Institute for Molecular Science, Myodaiji 444-8585, Okazaki, Japan b Department of Electronic Chemistry, Tokyo Institute of Technology, 4259 Nagatsuta, Yokohama 226-8502, Japan |
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Abstract: | We extend the molecular theory of the solvated electrons [Chandler, Singh and Richardson, J. Chem. Phys. 81, 1975 (1984)] to calculate the density matrix for an excess electron in water. Using this density matrix, the numerically obtained solvent induced interaction [Miura and Hirata, J. Phys. Chem. 98, 9649 (1994)] and our developed method [Sethia, Sanyal and Singh, J. Chem. Phys. 93, 7268 (1990)], we have calculated the eigenstates of the electron in water. These results show that the excees electron in water behaves almost like a free particle with effective mass m* in a constant potential well. |
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