A tetrahedron is aaumed with a Hz0 molecuk at the center and four effcctiw dipoles at ihe corners, reprcscnting the four marest neighbor Hz0 molecules plus accumulating effects on them from the polar mtiium of water. Ab initio SCF cllcuhtions are carried out for Hz0 and &O-in the system dcsaibal. T
On the dielectric continuum model for the hydrated electron
β Scribed by Kenji Fueki; Da-Fei Feng; Larry Kevan
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 201 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
A three parameter wavefunction for the ground state of the hydrated electron has been used ta calculate the optical transition energy for zero cavity radius within the SCF approximation to the dielectric continuum model. The resuks indicate that the electron is in a cavity with finite radius.
π SIMILAR VOLUMES
This article tests a dielectric model for the variation of hydration free energy with the geometry of complex solutes in water. It reexpresses the Poisson equation of the model to examine the basic aspects of boundary integral methods for these problems. It compares eight examples of dielectric mode
## Abstract Using molecular mechanics force field partial atomic charges, we show the nonuniqueness of the parametrization of continuum electrostatics models with respect to solute atomic radii and interior dielectric constant based on hydration (vacuumβtoβwater transfer) free energy data available
The ground state energy of the hydrated electron in low temperature ice, AGice, is calculated on the assumption of a quantum electronic polaron model. The Hartree-Fock energy of the bottom of the conduction band, eHF, is estimated from a previous work and the correlation energy, ecorr, is calculated