Quantum chemical investigation of biexcitons in conjugated polymers

Journal of Chemical Physics

Volumn 118, Issue 17, 2003, Pages 8082-8092

  Pasquinelli, Melissa A ^a   Yaron, David ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CALCULATIONS; CHEMICAL BONDS; ELECTRON SCATTERING; EQUATIONS OF MOTION; EXCITONS; GROUND STATE; HAMILTONIANS; MATHEMATICAL MODELS; QUANTUM THEORY;

BIEXCITONS; EXCITED STATE ABSORPTION SPECTRA; EXCITED STATES; PARISER-PARR-POPLE MODEL; POLYENES;

POLYACETYLENES;

EID: 0037837740     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1565100     Document Type: Article

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55. Such large basis sets could be handled by direct CI methods, if the goal was to calculate a few low-lying states. Howerver, the goal here is to calculate high-energy states that carry two-photon intensity and direct methods are not readily available.
56. Inclusion of dielectric screening will also lower the free electron-hole pair states and increase the density of states.