| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384045 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠Calculated singlet-triplet energy gap of biradicals in polyacenes by means of density-functional theory. ⺠The singlet-triplet gap monotonically increases with increasing the length of polyacene. ⺠Spin delocalization affects the singlet-triplet gap. ⺠Spin delocalization of singlet state is mediated by a spin polarization of pz orbitals.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hyun-Jung Kim, Xingyong Wang, Jing Ma, Jun-Hyung Cho,