A semi-continuum model for the solvated electron in methanol
โ Scribed by K. Fueki; D.-F. Feng; L. Kevan
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 287 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
We present a simple computational method for the evaluation of solute-solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the
A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). T
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