Soos, Z. G. ; Ramasesha, S. (1983) Exact PPP excitation energies and oscillator strength of octatetraene and decapentaene Chemical Physics Letters, 101 (1). pp. 34-37. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(83)80300-5
Abstract
Low-lying singlet and triplet states of all-trans decapentaene and octatetraene are found exactly within the Pariser-Parr-Pople (PPP) model by means of diagrammatic valence bond (VB) theory. The oscillator strength of the dipole-allowed 1 1Ag→1 1Bu transition is also found exactly for correlated states based on linear combinations of VB diagrams, with almost 20000 singlets for the 10 π electrons of decapentaene. Standard PPP parameters account for the available excitation energies of both molecules and for the reduced oscillator strength compared to Hückel theory.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 39487 |
| Deposited On: | 13 May 2011 08:27 |
| Last Modified: | 13 May 2011 08:27 |
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