scholarly journals Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

2020 ◽  
Vol 16 (10) ◽  
pp. 6244-6255
Author(s):  
James Shee ◽  
Martin Head-Gordon
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Time Dependent ◽  
Experimental Measurements ◽  
Excitation Energies ◽  
Functional Theory ◽  
Theory Comparison ◽  
Dependent Density

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2005 ◽  
Vol 04 (01) ◽  
pp. 265-280 ◽  
Author(s):  
SUSUMU YANAGISAWA ◽  
TAKAO TSUNEDA ◽  
KIMIHIKO HIRAO
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Response Matrix ◽  
Excitation Energies ◽  
Functional Theory ◽  
Electron Transitions ◽  
Dependent Density

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

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