二苯并三萘撑分子激发态的简单哈伯德模型
A Simple Hubbard Model for the Excited States of Dibenzoterrylene
摘要：
用简单的哈伯德模型描述了二苯并三萘（DBT）分子的电子激发态，计算了从基态到几个单重态激发态的跃迁能和振子强度.我们考虑分子的最低单重态和三重态，检查它们的波函数，并计算描述这些状态的密度关联函数。我们发现DBT的基态主要是一个具有很小自由基特征的闭壳层单线态。我们预测一个相对较小的单重态-三重态分裂为0.75 eV，这是小于中等大小的并苯，但大于文献预测的这种状态，这是因为哈伯德相互作用使一个非常小的校正的单重态和三重态。
英文摘要：
We use a simple Hubbard model to characterize the electronic excited states of the dibenzoterrylene (DBT) molecule; we compute the excited state transition energies and oscillator strengths from the ground state to several singlet excited states. We consider the lowest singlet and triplet states of the molecule, examine their wavefunctions, and compute the density correlation functions that describe these states. We find that the DBT ground state is mostly a closed shell singlet with very slight radical character. We predict a relatively small singlet-triplet splitting of 0.75 eV, which is less than the mid-sized -acenes but larger than literature predictions for this state; this is because the Hubbard interaction makes a very small correction to the singlet and triplet states.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
