Polaron models have been considered for the electron states in protein globules existing in a solvent. These models account for two fundamental effects, viz, polarization interaction of an electron with the conformational vibrations and the heterogeneity of the medium. Equations have been derived to
A quantum electronic polaron model of the hydrated electron
β Scribed by Norah V. Cohan; Mariana Weissmann
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 368 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
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 by second order perturbation theory using Toyozawa's interaction hamiltonian. The theoretical value so obtained for AGice = eHF + ecOrr is compared with the experimental results on photoemission into electrolyte solutions.
π SIMILAR VOLUMES
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
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.