Analytical one-particle approach to the π electronic structure of heterocyclic polymers
| Autor: | Lyuba Malysheva, Alexander Onipko, Yuriy Klymenko |
|---|---|
| Rok vydání: | 1997 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 107:5032-5050 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.474867 |
| Popis: | The one-electron description of heterocyclic five-membered ring polymers is derived on the basis of the Su–Schrieffer–Heeger–Huckel type Hamiltonian which accounts for the electronic interaction of the heteroatom p-orbital lone pair with the π band structure of the carbon backbone. An explicit form of the fifth order equation, the solutions of which determine the dispersion relations for five π electron bands and closed expressions of molecular orbitals, is obtained. The main accent is put on the gross π electronic polymer structure. It is shown that there exists one-to-one correspondence between the structure considered as a function of basic system parameters [such as the electron on-site energies at carbon (C) and heteroatom (X), and resonance integrals associated with C–C and X–C bonds] and zeros of the Green function of polymer building blocks—monomers. This interrelation is expressed in the form of certain equations for the monomer Green function matrix elements, which predict the values of system p... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|