Density matrix and eigenstates for an excess electron in water

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....

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Published in:Journal of molecular liquids 2001-02, Vol.90 (1), p.225-231
Main Authors: Sethia, Ashok, Miura, Shinichi, Hirata, Fumio
Format: Article
Language:English
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Summary: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.
ISSN:0167-7322
1873-3166
DOI:10.1016/S0167-7322(01)00125-8