The PPP model of alternant cyclic polyenes with modified boundary conditions
Abstract
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.
- Authors:
-
- Dipartimento di Chimica Fisica ed Inorganica, Bologna (Italy)
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 459067
- Resource Type:
- Journal Article
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Volume: 55; Journal Issue: 4; Other Information: PBD: 15 Aug 1995
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 66 PHYSICS; 36 MATERIALS SCIENCE; POLYENES; HAMILTONIANS; BOUNDARY CONDITIONS; ELECTRON CORRELATION; MATRIX ELEMENTS
Citation Formats
Bendazzoli, G L, and Evangelisti, S. The PPP model of alternant cyclic polyenes with modified boundary conditions. United States: N. p., 1995.
Web. doi:10.1002/qua.560550406.
Bendazzoli, G L, & Evangelisti, S. The PPP model of alternant cyclic polyenes with modified boundary conditions. United States. https://doi.org/10.1002/qua.560550406
Bendazzoli, G L, and Evangelisti, S. 1995.
"The PPP model of alternant cyclic polyenes with modified boundary conditions". United States. https://doi.org/10.1002/qua.560550406.
@article{osti_459067,
title = {The PPP model of alternant cyclic polyenes with modified boundary conditions},
author = {Bendazzoli, G L and Evangelisti, S},
abstractNote = {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.},
doi = {10.1002/qua.560550406},
url = {https://www.osti.gov/biblio/459067},
journal = {International Journal of Quantum Chemistry},
number = 4,
volume = 55,
place = {United States},
year = {Tue Aug 15 00:00:00 EDT 1995},
month = {Tue Aug 15 00:00:00 EDT 1995}
}
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