a Quantum Many-Body Model for the Electrical Properties of Chain Molecules.
A model is developed for the electrical properties of chain molecules, especially polyenes. The model treats the valence electrons fully as fermions, including the quantum correlations and two-body coulomb repulsion, and allowing for the simulation of neutral as well as ionized molecules. The remainder of the molecule is treated as a deformable lattice to model the effects of conformation on the electrical structure. This model is implemented as a numerical simulation and a variety of behavior such as symmetry breaking and electron self-trapping is observed. These are compared to the soliton theory for the electrical conductivity of polyacetylene.
- Pub Date:
- Physics: Molecular