The PPP model of alternant cyclic polyenes with modified boundary conditions
Journal Article
·
· International Journal of Quantum Chemistry
- Dipartimento di Chimica Fisica ed Inorganica, Bologna (Italy)
The extension of the PPP Hamiltonian for alternant cyclic polyenes to noninteger values of the pseudomomentum by imposing modified boundary conditions is discussed in detail. It is shown that a computer program for periodic boundary conditions can be easily adapted to the new boundary conditions. Full CI computations are carried out for some low-lying states of the PPP model of alternant cyclic polyenes (CH){sub N} (N even) at half-filling. The energy values obtained by using periodic (Bloch) and antiperiodic (Moebius) orbitals are used to perform energy extrapolations for N {yields} {infinity}. 38 refs., 2 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 459067
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 55, Issue 4; Other Information: PBD: 15 Aug 1995
- Country of Publication:
- United States
- Language:
- English
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