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A nonempirical model potential technique for calculations of band structures of polymers
- Source :
- International Journal of Quantum Chemistry. 16:283-291
- Publication Year :
- 2009
- Publisher :
- Wiley, 2009.
-
Abstract
- The application of a model potential technique for calculating band structures of polymers is described. In this approach, the valence Hamiltonian is a sum of a kinetic term and of various effective atomic potentials chosen in a nonlocal form of Gaussian projectors. Actual results on polyethylene and polyacetylene (infinite polyene) are given.
- Subjects :
- chemistry.chemical_classification
Valence (chemistry)
Gaussian
Kinetic term
Polymer
Polyethylene
Condensed Matter Physics
Polyene
Atomic and Molecular Physics, and Optics
Condensed Matter::Materials Science
chemistry.chemical_compound
symbols.namesake
Polyacetylene
chemistry
Quantum mechanics
symbols
Physical and Theoretical Chemistry
Hamiltonian (quantum mechanics)
Subjects
Details
- ISSN :
- 1097461X and 00207608
- Volume :
- 16
- Database :
- OpenAIRE
- Journal :
- International Journal of Quantum Chemistry
- Accession number :
- edsair.doi...........2565c8b3b58c86bd9d68745bbfe9d422