CAJ | 학술논문

在SSH哈密顿基础上引进弱电子关联，对反式聚乙炔链中双激子的湮灭过程实施了分子动力学模拟．电子关联的引入延缓了链中激子的湮灭过程，关联强度U=0eV时，激子的湮灭时间约在t=84fs，计入四个近邻格点上的弱电子关联作用，湮灭时间明显减慢，约为t〉100fs．随着弱关联强度的增加，湮灭时间逐渐延长．计算结果表明，在计算有机材料激子快速响应过程中计入电子关联是十分必要的．
재SSH합밀돈기출상인진약전자관련，대반식취을결련중쌍격자적인멸과정실시료분자동역학모의．전자관련적인입연완료련중격자적인멸과정，관련강도U=0eV시，격자적인멸시간약재t=84fs，계입사개근린격점상적약전자관련작용，인멸시간명현감만，약위t〉100fs．수착약관련강도적증가，인멸시간축점연장．계산결과표명，재계산유궤재료격자쾌속향응과정중계입전자관련시십분필요적．
Adding a weak electron correlation to the Su-Schrieffer-Heeger model, we have simulated the annihilation of a bi-exciton in trans-polyacetylene. It is showed that the weak electron correlation delays the annihilation of bi-exciton, and the relaxation time of annihilating a bi-exciton is prolonged from 84fs to more than 100fs. The weak correlation does slow the annihilation process. In the calculation of fast response process of excitons, considering the electron correlation is very necessary.