Vibrational Structure in the Electronic Spectra of C60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory

2019 ◽  
Vol 2 (12) ◽  
pp. 121-132
Author(s):  
Alexey A. Popov ◽  
Vitaly Korepanov ◽  
Vladimir M. Senyavin ◽  
Sergey Troyanov ◽  
B. S. Razbirin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Vibrational Structure ◽  
Time Dependent ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Dependent Density

scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

DENSITY FUNCTIONAL THEORY/TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON THE STRUCTURES AND SOLVENT EFFECTS ON THE ELECTRONIC SPECTRA OF Ru(II) POLYPYRIDYL COMPLEXES: [Ru(bpy)2(L)]2+ (L = CNOIP, HPIP, DPPZ, TAPIP)

2009 ◽  
Vol 08 (04) ◽  
pp. 631-646 ◽  
Author(s):  
ZHUAN LU ◽  
QIANLING ZHANG ◽  
YANGSEN XU ◽  
MINGLIANG WANG ◽  
JIANHONG LIU
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Transition Intensity ◽  
Functional Theory ◽  
Polypyridyl Complexes ◽  
Solvent Dependence ◽  
Polarized Continuum Model ◽  
Dependent Density

The structures and solvent dependence of electronic spectra of four Ru ( II ) polypyridyl complexes: [ Ru ( bpy )2 CNOIP ]2+, bpy = 2,2-bipyridine and CNOIP = 2-(2-chloro-5-nitrophenyl)imidazo[4,5-f][1,10]phenanthroline (Ru-1); [ Ru ( bpy )2 HPIP ]2+, HPIP = 2-(2-hydroxyphenyl) imidazo[4,5-f][1,10]phenanthroline ( Ru -2); [ Ru ( bpy )2 DPPZ ]2+, DPPZ = dipyrido[3,2:a-2′,3′:c]-phenazine ( Ru -3); [ Ru ( bpy )2 TAPIP ]2+, TAPTP = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene ( Ru -4) have been carried out by density functional theory/time-dependent density functional theory in vacuum and nine solvents are described by the conductor-like polarized continuum model. The calculated results show that the solvent has a strong effect on the electron distribution of molecular orbitals and character of charge transfer. In water, the simulated absorption spectra (λmax) are in accordance with experimental data. The computational results also indicate the electronic spectra of Ru ( II ) polypyridyl complexes: [ Ru ( bpy )2( L )]2+ is very sensitive to the intercalative ligands L = CNOIP, HPIP, DPPZ, TAPIP in the presence of solvent. It was noted that the trend of transition intensity of complexes strongly depends on the polarity of solvents. In the present polar solvents, the transition intensity trend of Ru -4 > Ru -1 > Ru -2 > Ru -3 was obtained, but in the case of nonpolar solvents, the transition intensity trend is Ru -4 > Ru -3 > Ru -1 > Ru -2. Among the four polypyridyl complexes, [ Ru ( bpy )2 TAPIP ]2+( Ru -4) exhibits the strongest oscillator strength in all nine solvents.

The Usefulness of Time-Dependent Density Functional Theory to Describe the Electronic Spectra of Ti-Containing Catalysts

2003 ◽  
Vol 42 (47) ◽  
pp. 5851-5854 ◽  
Author(s):  
Victor. A. de la Peña O'Shea ◽  
Maricarmen Capel-Sanchez ◽  
Gema Blanco-Brieva ◽  
Jose M. Campos-Martin ◽  
Jose L. G. Fierro
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

The Usefulness of Time-Dependent Density Functional Theory to Describe the Electronic Spectra of Ti-Containing Catalysts

2003 ◽  
Vol 115 (47) ◽  
pp. 6031-6034 ◽  
Author(s):  
Victor. A. de la Peña O'Shea ◽  
Maricarmen Capel-Sanchez ◽  
Gema Blanco-Brieva ◽  
Jose M. Campos-Martin ◽  
Jose L. G. Fierro
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Sign in / Sign up

Export Citation Format

Share Document