三阶以下偏振传播子代数作图方案中的磁性圆二色性
Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order
摘要：
我们提出了一个实现的B项的磁圆二色性内的代数图解结构（ADC）计划的偏振传播和其中间状态表示。作为说明性结果，计算了分子系统尿嘧啶、2-硫尿嘧啶、4-硫尿嘧啶、嘌呤、次黄嘌呤、1，4-萘醌、9，10-蒽醌和1-萘胺的ADC变体ADC（2）、ADC（2）-x和ADC（3）的MCD光谱，并与使用耦合簇单和近似双（CC 2）方法获得的结果进行比较，文献TD-DFT结果以及可用的实验数据。
英文摘要：
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.
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