Published June 1983
| Version v1
Journal article
Electronic properties of linear polyenes
Description
NDO approximation is used to study the convergence of electronic properties of linear polyenes, C sub(2n) H sub(2n+2), with increasing n. It is found that, in terms of the delocalization of the π-system, convergence occurs remarkably fast: systems of n>=4 have bond-lengths resembling the infinite polymer. For properties dependeing on orbital energies, convergence is less pronounced. However extrapolated values agree with resultS, at the same level of approximation, for the band structure of polyacetylene. (Author)
Abstract (Portuguese)
A aproximacao NDO foi usada para estudar a convergencia de propriedades eletronicas dos polienos lineares C sub(2n) H sub(2n+2), com o aumento da cadeia. Em termos da deslocalizacao do sistema de eletrons π, a convergencia e notavelmente rapida: polienos de n>=4 ja apresentam geometria semelhante ao do polimero infinito. Convergencia de propriedades que dependam das energias dos orbitais e menos pronunciada. Entretanto, a extrapolacao dos valores encontrados leva a boa concordancia com resultados obtidos por calculos de banda, no mesmo nivel de aproximacao, para poliacetileno. (Autor)Additional details
Publishing Information
- Journal Title
- Rev. Bras. Fis.
- Journal Volume
- 13
- Journal Issue
- 2
- Series
- Rev. Bras. Fis.
- Journal Page Range
- 407-414
- ISSN
- 0374-4922
INIS
- Country of Publication
- Brazil
- Country of Input or Organization
- Brazil
- INIS RN
- 15054212
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Numerical Data
- Descriptors DEI
- BAND THEORY; COMPARATIVE EVALUATIONS; ELECTRONIC STRUCTURE; GEOMETRY; POLYENES; THEORETICAL DATA
- Descriptors DEC
- DATA; HYDROCARBONS; INFORMATION; MATHEMATICS; NUMERICAL DATA; ORGANIC COMPOUNDS