A fragmentation-based approach for evaluating the intra-chain excitonic couplings in conjugated polymers

作者：Wen, Jing; Ma, Haibo^*

来源：Chemical Physics Letters, 2017, 679: 152-157.

DOI：10.1016/j.cplett.2017.04.099

• Excitonic coupling
• Intra-chain
• Conjugated polymers
• Excited state
• Charge transfer

For computing the intra-chain excitonic couplings in polymeric systems, here we propose a new fragmentation approach. A comparison for the energetic and spatial properties of the low-lying excited states in PPV between our scheme and full quantum chemical calculations, reveals that our scheme can nicely reproduce full quantum chemical results in weakly coupled systems. Further wavefunction analysis indicate that improved description for strongly coupled system can be achieved by the inclusion of the higher excited states within each fragments. Our proposed scheme is helpful for building the bridge linking the phenomenological descriptions of excitons and microscopic modeling for realistic polymers.

• 出版日期2017-7-1
• 单位南京大学