Linking model hamiltonians to ab initio and semiempirical methods in descriptions of impurities in conjugated polymers

International Journal of Quantum Chemistry

Volumn 103, Issue 5, 2005, Pages 537-542

  Vilela, Alessandra F Albernaz ^a   Gargano, Ricardo ^a   E Silva, Geraldo Magela ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Ab initio and semiempirical electronic methods; Band gap; Charge distributions; Polyacetylene chains; SSH PPP methods

Indexed keywords

CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; HAMILTONIANS; IMPURITIES; MATHEMATICAL MODELS; SOLITONS;

AB INITIO AND SEMIEMPIRICAL ELECTRONIC SYSTEMS; BAND GAP; CHARGE DISTRIBUTIONS; POLYACETYLENE CHAINS; SSH-PPP METHODS;

POLYACETYLENES;

EID: 20944435416     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20590     Document Type: Conference Paper

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