• norsk
    • English
  • English 
    • norsk
    • English
  • Login
View Item 
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Local electric field factors by a combined charge-transfer and point-dipole interaction model

Davari, Nazanin; Haghdani, Shokouh; Åstrand, Per-Olof; Schatz, George C.
Peer reviewed, Journal article
Published version
View/Open
rscadv_5_31594_2015.pdf (Locked)
URI
https://hdl.handle.net/11250/2687846
Date
2015
Metadata
Show full item record
Collections
  • Institutt for kjemi [1040]
  • Publikasjoner fra CRIStin - NTNU [26593]
Original version
RSC Advances. 2015, 5 (40), 31594-31605.   10.1039/c5ra04183j
Abstract
A force-field model for the local electric field as a linear response to a frequency-dependent external electric field is presented based on a combined charge-transfer and point–dipole interaction (CT-PDI) force-field model for frequencies through the first absorption maximum. The local electric field provides a measure of the mutual interactions of the molecules with each other, as is important in problems ranging from dielectric breakdown to solvent polarization and energy transfer. It also indicates how resonant excitation of these molecules can perturb Raman scattering by a third molecule located nearby through an intensity borrowing mechanism. The CT-PDI model is a combination of a modified electronegativity equalization model including non-metallic behaviour and a point–dipole interaction model described by atomic polarizabilities which also includes the time-dependence of the atomic charges and atomic dipole moments. A parametrization of frequency-dependent polarizabilities through the first absorption maximum calculated by time-dependent density-functional theory has been extended for a set of hydrocarbon and azobenzene molecules to provide atom-type parameters for the CT-PDI model. As initial model systems, results are presented for the benzene and azobenzene dimers for the local electric field response at points between the molecules and at the atoms in the molecules. As expected, the response depends critically on the intermolecular distance between the monomers. The azobenzene dimer shows a larger local field response at the atoms in the phenyl rings compared to the benzene dimer and the response at the nitrogen atoms is larger than at the hydrogen and carbon atoms in the azobenzene dimer, which can be rationalized qualitatively by the charge and dipole contributions to the local field factor either adding up or to a large extent cancelling each other. At the absorption frequency, the largest local field factor of the benzene dimer is around 6 and for the azobenzene dimer it is around 12, respectively, at typical distances, indicating that the response may be significant.
Publisher
Royal Society of Chemistry
Journal
RSC Advances
Copyright
© Royal Society of Chemistry 2015

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit
 

 

Browse

ArchiveCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsDocument TypesJournalsThis CollectionBy Issue DateAuthorsTitlesSubjectsDocument TypesJournals

My Account

Login

Statistics

View Usage Statistics

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit