探索电子亲和力、LUMO能量和能隙的电子对理论
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
AI总结：
本文提出EA-EOM-pCCD方法，用于高效计算电子亲和力、未占轨道能量及电子附着光谱，验证其在有机分子和尿素二氯化物中的准确性。
摘要：
我们引入了电子附着方程运动电子对耦合簇双(EA-EOM-pCCD)近似方法，该方法允许我们以较低成本计算电子亲和力、未占轨道能量和电子附着光谱。我们评估了EA-EOM-pCCD在具有实验数据的有机分子数据集以及尿素二氯化物中电子附着过程的准确性。EA-EOM-pCCD对LUMO的能量比其离子化势EOM对应物更可靠。该方法的优势在不同链长的rylene和rylene二咪唑单元中得到验证，理论与实验电子亲和力的差异接近化学精度。
英文摘要：
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We assess the accuracy of EA-EOM-pCCD for a representative data set of organic molecules for which experimental data is available, as well as the electron attachment process in uranyl dichloride. EA-EOM-pCCD provides more reliable energies for the LUMO than its ionization potential EOM counterpart for the HOMO. The advantage of EA-EOM-pCCD is demonstrated for rylene and rylene diimide units of different chain lengths, where the differences between theoretical and experimental EAs approach chemical accuracy.
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。
