Ring currents in azulene


Autoria(s): Paxton, Anthony; Todorov, Tchavdar; Elena, A.M.
Data(s)

01/11/2009

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://pure.qub.ac.uk/portal/en/publications/ring-currents-in-azulene(5814fe9a-1fa5-4c8b-ae11-8f1335b668d5).html

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