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• W2040554644 abstract "Abstract The solvated electrons in polar solvents such as H2O, NH3, HF, MeOH and EtOH are treated using the dimer model and the monomer model. For the dimer model. The unrestricted Hartree-Fock method with the INDO approximation is applied and the calculation of the monomer model is performed by the INDO and ab initio UHF methods; in either case, the additional atomic orbitals for the excess electron are used. It is found conclusively that the properties of the solvated electron in H2O, NH3 and HF can be interpreted successfully even when the dimer model is used. Particularly with regad to the inner proton spin density, the result is scarcely affected by the choice of the model or the method of calculation. Concerning the properties of MeOH and EtOH, several reasonable results can also be obtained by using the dimer model." @default.
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• W2040554644 date "1973-11-01" @default.
• W2040554644 modified "2023-09-26" @default.
• W2040554644 title "An MO theoretical treatment for the solvated electron in polar solvents using simplified models" @default.
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• W2040554644 doi "https://doi.org/10.1016/0009-2614(73)89575-2" @default.
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