论文标题
极化繁殖器的代数图构造方案中的磁圆二色性高达三阶
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
论文作者
论文摘要
我们提出了在极化传播器及其中间状态表示的代数图构造（ADC）方案中磁圆二色性的B项的实现。 As illustrative results, the MCD spectra of the ADC variants ADC(2), ADC(2)-x and ADC(3) of the molecular systems uracil, 2-thiouracil, 4-thiouracil, purine, hypoxanthine, 1,4-naphthoquinone, 9,10-anthraquinone and 1-naphthylamine, are computed and compared with results obtained using the耦合群集单打和近似双打（CC2）方法，文献TD-DFT结果以及可用的实验数据。
We present an implementation of the B term of Magnetic Circular Dichroism within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Intermediate State Representation. As illustrative results, the MCD spectra of the ADC variants ADC(2), ADC(2)-x and ADC(3) of the molecular systems uracil, 2-thiouracil, 4-thiouracil, purine, hypoxanthine, 1,4-naphthoquinone, 9,10-anthraquinone and 1-naphthylamine, are computed and compared with results obtained using the Coupled-Cluster Singles and Approximate Doubles (CC2) method, literature TD-DFT results as well as with available experimental data.
