聚并苯线性光吸收和低激发态激发态的大尺度关联研究：Pariser-Parr-Pople哈密顿量
A large-scale correlated study of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
摘要：
本文用大规模关联方法计算了含七个苯环的并苯低聚物的线性光学吸收光谱。对于计算，我们使用了Pariser-Parr-Pople（P-P-P）哈密顿量，以及各种水平的组态相互作用（CI）技术，如全CI（FCI），四重CI（QCI）和多参考单双CI（MRSDCI）。考虑标准Ohno参数以及一组筛选参数，研究了库仑参数在P-P-P哈密顿量中的作用。对影响线性吸收的重要激发态的多体特性也进行了详细的分析。我们的计算结果已被广泛地与其他作者的理论工作，以及与实验。
英文摘要：
In this paper we present large-scale correlated calculations of linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople (P-P-P) Hamiltonian, along with the configuration interaction (CI) technique at various levels such as the full CI (FCI), the quadruple CI (QCI) and multi-reference singles-doubles CI (MRSDCI). The role of Coulomb parameters used in the P-P-P Hamiltonian was examined by considering standard Ohno parameters, as well as a screened set of parameters. A detailed analysis of the many-body character of the important excited states contributing to the linear absorption has also been performed. The results of our calculations have been compared extensively with the theoretical work of other authors, as well as with the experiments.
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。
