Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers.
We introduce a mapping from configuration interaction singles wavefunctions, expressed as linear combinations of particle-hole excitations between Hartree-Fock molecular orbitals, to real-space exciton wavefunctions, expressed as linear combinations of particle-hole excitations between localized Wan...
| Váldodahkkit: | , |
|---|---|
| Materiálatiipa: | Journal article |
| Giella: | English |
| Almmustuhtton: |
2008
|
| _version_ | 1826302605032161280 |
|---|---|
| author | Barford, W Paiboonvorachat, N |
| author_facet | Barford, W Paiboonvorachat, N |
| author_sort | Barford, W |
| collection | OXFORD |
| description | We introduce a mapping from configuration interaction singles wavefunctions, expressed as linear combinations of particle-hole excitations between Hartree-Fock molecular orbitals, to real-space exciton wavefunctions, expressed as linear combinations of particle-hole excitations between localized Wannier functions. The exciton wavefunction is a two-dimensional amplitude for the exciton center-of-mass coordinate, R, and the electron-hole separation (or relative coordinate), r, having an exact analogy to one-dimensional hydrogenlike wavefunctions. We describe the excitons by their appropriate quantum numbers, namely, the principle quantum number, n, associated with r and the center-of-mass pseudomomentum quantum number, j, associated with R. In addition, for models with particle-hole symmetry, such as the Pariser-Parr-Pople model, we emphasize the connection between particle-hole symmetry and particle-hole parity. The method is applied to the study of excitons in trans-polyacetylene and poly(para-phenylene). |
| first_indexed | 2024-03-07T05:50:07Z |
| format | Journal article |
| id | oxford-uuid:e89126e2-52b9-4185-8e4b-ffac8e35c9ac |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:50:07Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:e89126e2-52b9-4185-8e4b-ffac8e35c9ac2022-03-27T10:47:48ZExcitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:e89126e2-52b9-4185-8e4b-ffac8e35c9acEnglishSymplectic Elements at Oxford2008Barford, WPaiboonvorachat, NWe introduce a mapping from configuration interaction singles wavefunctions, expressed as linear combinations of particle-hole excitations between Hartree-Fock molecular orbitals, to real-space exciton wavefunctions, expressed as linear combinations of particle-hole excitations between localized Wannier functions. The exciton wavefunction is a two-dimensional amplitude for the exciton center-of-mass coordinate, R, and the electron-hole separation (or relative coordinate), r, having an exact analogy to one-dimensional hydrogenlike wavefunctions. We describe the excitons by their appropriate quantum numbers, namely, the principle quantum number, n, associated with r and the center-of-mass pseudomomentum quantum number, j, associated with R. In addition, for models with particle-hole symmetry, such as the Pariser-Parr-Pople model, we emphasize the connection between particle-hole symmetry and particle-hole parity. The method is applied to the study of excitons in trans-polyacetylene and poly(para-phenylene). |
| spellingShingle | Barford, W Paiboonvorachat, N Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title | Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title_full | Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title_fullStr | Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title_full_unstemmed | Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title_short | Excitons in conjugated polymers: wavefunctions, symmetries, and quantum numbers. |
| title_sort | excitons in conjugated polymers wavefunctions symmetries and quantum numbers |
| work_keys_str_mv | AT barfordw excitonsinconjugatedpolymerswavefunctionssymmetriesandquantumnumbers AT paiboonvorachatn excitonsinconjugatedpolymerswavefunctionssymmetriesandquantumnumbers |