Documentation scienceplus.abes.fr version Bêta

À propos de : Calculation of Ground and Excited State Polarizabilities of Unsubstituted and Donor/Acceptor Polyenes: A Comparison of the Finite-Field and Sum-Over-States Methods        

AttributsValeurs
type
Is Part Of
Subject
Title
  • Calculation of Ground and Excited State Polarizabilities of Unsubstituted and Donor/Acceptor Polyenes: A Comparison of the Finite-Field and Sum-Over-States Methods
has manifestation of work
related by
Author
Abstract
  • In this manuscript, a relatively simple and inexpensive INDO/SCI finite-field (FF) method for calculatingpolarizabilities (α) is demonstrated to give good agreement with results obtained by both the INDO/MRD/SDCI sum-over-states routine and published results using the RPA method. The FF method is as effective asthe other techniques in predicting both ground and excited state α's in all substituted and unsubstituted polyenesstudied. We observe the correlation described by Marder and co-workers between bond-order-alternation(BOA) and dipolar properties, such as the change in α between the ground and excited states (Δα). In addition,qualitative, but not quantitative, agreement is seen between the calculated Δα's of polar polyenes and thosemeasured by Stark-effect spectroscopy.
article type
is part of this journal



Alternative Linked Data Documents: ODE     Content Formats:       RDF       ODATA       Microdata