Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au9(PH3)83+ and Au9(PPh3)83+

2016 ◽  
Vol 120 (48) ◽  
pp. 9625-9635 ◽  
Author(s):  
Natalia V. Karimova ◽  
Christine M. Aikens
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Gold Clusters ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra ◽  
Dependent Density

scholarly journals Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

2020 ◽  
Author(s):  
Simone Ghidinelli ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Christof Hättig ◽  
Sonia Coriani
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Dipole Transition ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

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