Ring currents in azulene
Data(s) |
01/11/2009
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Resumo |
We propose a self consistent polarisable ion tight binding theory for the study of push-pull processes in aromatic molecules. We find that the method quantitatively reproduces ab initio calculations of dipole moments and polarisability. We apply the scheme in a simulation which solves the time dependent Schroedinger equation to follow the relaxation of azulene from the second excited to the ground states. We observe rather spectacular oscillating ring currents which we explain in terms of interference between the HOMO and LUMO states. |
Formato |
application/pdf |
Identificador |
http://dx.doi.org/10.1016/j.cplett.2009.10.041 http://pure.qub.ac.uk/ws/files/605409/Azulene.pdf http://www.scopus.com/inward/record.url?scp=72049131522&partnerID=8YFLogxK |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Paxton , A , Todorov , T & Elena , A M 2009 , ' Ring currents in azulene ' Chemical Physics Letters , vol 483 , no. 1-3 , pp. 154-158 . DOI: 10.1016/j.cplett.2009.10.041 |
Palavras-Chave | #/dk/atira/pure/subjectarea/asjc/1600/1606 #Physical and Theoretical Chemistry #/dk/atira/pure/subjectarea/asjc/3100 #Physics and Astronomy(all) |
Tipo |
article |