Scaling Factors for Models of Currents in Benzenoids
Date
2017-04-28
Authors
Kaur, Parminder
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Conjugated-circuit (CC) methods give purely graph theoretical empirical
models for estimation of molecular ring currents. This project
considers the question of how to scale CC models to give better reproduction
of the quantum mechanical Hückel London model, in order to
combine the transparency of the CC approach with the physical interoperability
of the Hückel London method. Scaling is carried such that
L1-errors and L1-errors are minimised for families of linear polyacenes
and zigzag fibonacenes.
Description
Keywords
ring currents, conjugated circuits, current models, Adjusted Two-term model, Two-term model