Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

被引：4
|
作者：
Fedotov, Daniil A. [1 ]
Scott, Mikael [2 ]
Scheurer, Maximilian [2 ]
Rehn, Dirk R. [2 ]
Dreuw, Andreas [2 ]
Coriani, Sonia [1 ,3 ]
机构：
[1] Tech Univ Denmark, DTU Chem, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark
[2] Heidelberg Univ, Im Neuenheimer Feld 205A, D-69120 Heidelberg, Germany
[3] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel
来源：
JOURNAL OF CHEMICAL PHYSICS | 2022年 / 157卷 / 17期
关键词：
AB-INITIO CALCULATION; MAGNETOOPTICAL ACTIVITY; EXCITATION ENERGIES; OPTICAL-ABSORPTION; RESPONSE FUNCTIONS; SPECTRA; STATE; APPROXIMATION; FORMULATION; MODEL;
D O I：
10.1063/5.0123030
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present an implementation of the B term of Magnetic Circular Dichroism (MCD) 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 by using the Resolution-of-Identity Coupled-Cluster Singles and Approximate Doubles method, with literature Time-Dependent Density Functional Theory results, and with available experimental data. Published under an exclusive license by AIP Publishing.
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页数：14
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