Shingo Ishimaru

Calculations of the pseudopotential for the excess electron in water and methane

The potentials for excess electrons in cavities of water and methane are analyzed with the use of the pseudopotential theory. The results are consistent with the previous discussions; the excess electron in water can probably be trapped in the cavity and that in methane will be quasifree. In the case of methane, the effect of the molecular coordination on the potential is further discussed by varying the cavity radius.

Semi-empirical UHF treatment for the solvated electron

Abstract Solvated electrons in water, ammonia and hydrogen fluoride are investigated by applying the activity model which consists of four or six solvent molecules and using the UHF method with the INDO approximation. Various conclusions concerning several properties of solvated electrons, solvent molecules and the structure of the cavity, particularly, the proton spin densities of water and ammonia, are obtained.

An MO theoretical treatment for the solvated electron in polar solvents using simplified models

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.