Discontinuity of the surface polaron
β Scribed by M. Matsuura
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 314 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
The use of state-average MCSCF energy functionals in molecular calculations can give rise to specific bistabilities of solutions and therefore to discontinuities of computed potential surfaces. We present a model analysis of this phenomenon and consider a numerical example concerning ab initio CASSC
The one-dimensional molecular-crystal model of polaron motion, described in the preceding paper, is here analyzed for the case in which the electronic-overlap term of the total Hamiltonian is a small perturbation. In zeroth order i.e., in the absence of this term the electron is localized at a given