An MO theoretical treatment for the solvated electron in polar solvents using simplified models
✍ Scribed by S. Ishimaru; H. Tomita; T. Yamabe; K. Fukui; H. Kato
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 509 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The solvated electrons in polar solvents such as H20. 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 lND0 and nb initio UHF methods; in either cast. the additional atomic orbitnls for the excuss electron are used. It is found conclusively that Ihc protxrties of the solvnted electron in HzO, NH3 and HF can be interpreted successfully even when the dimer model is used. Particularly with regard 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, sevcrnl rensonable results can also bc obtained by using the dimer model.