Scaling Factors for Models of Currents in Benzenoids
| dc.contributor.author | Kaur, Parminder | |
| dc.contributor.supervisor | Myrvold, Wendy | |
| dc.date.accessioned | 2017-04-28T22:28:03Z | |
| dc.date.available | 2017-04-28T22:28:03Z | |
| dc.date.copyright | 2017 | en_US |
| dc.date.issued | 2017-04-28 | |
| dc.degree.department | Department of Computer Science | |
| dc.degree.level | Master of Science M.Sc. | en_US |
| dc.description.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. | en_US |
| dc.description.scholarlevel | Graduate | en_US |
| dc.identifier.uri | http://hdl.handle.net/1828/8020 | |
| dc.language.iso | en | en_US |
| dc.rights | Available to the World Wide Web | en_US |
| dc.subject | ring currents | en_US |
| dc.subject | conjugated circuits | en_US |
| dc.subject | current models | en_US |
| dc.subject | Adjusted Two-term model | en_US |
| dc.subject | Two-term model | en_US |
| dc.title | Scaling Factors for Models of Currents in Benzenoids | en_US |
| dc.type | project | en_US |