Electronic structure of polyacetylene with bonded oxygen
Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
---|---|
Data(s) |
27/05/2014
27/05/2014
01/09/1992
|
Resumo |
In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and Hydrogenic Atoms in Molecules version 3 methods to perform geometric and spectroscopic calculations. Our results show that the electronically-active states are generally unaffected by the incorporation of oxygen. © 1992. |
Formato |
175-178 |
Identificador |
http://dx.doi.org/10.1016/0379-6779(92)90268-N Synthetic Metals, v. 51, n. 1-3, p. 175-178, 1992. 0379-6779 http://hdl.handle.net/11449/64261 10.1016/0379-6779(92)90268-N 2-s2.0-0026912144 |
Idioma(s) |
eng |
Relação |
Synthetic Metals |
Direitos |
closedAccess |
Palavras-Chave | #Electronic properties #Mathematical models #Molecular structure #Oxygen #Physical chemistry #Solid state physics #Charge transfer mechanism #Electronic structure #Oxygen bonding #Polyacetylene chains #Polyacetylenes |
Tipo |
info:eu-repo/semantics/article |