Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

1999 ◽  
Vol 111 (19) ◽  
pp. 8904-8912 ◽  
Author(s):  
So Hirata ◽  
Timothy J. Lee ◽  
Martin Head-Gordon
Keyword(s):  
Polycyclic Aromatic Hydrocarbon ◽  
Density Functional ◽  
Electronic Excitation ◽  
Radical Cations ◽  
Time Dependent ◽  
Functional Study ◽  
Hydrocarbon Radical ◽  
Excitation Energies ◽  
Polycyclic Aromatic ◽  
Dependent Density

LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN

2006 ◽  
Vol 05 (04) ◽  
pp. 925-944 ◽  
Author(s):  
SEIKEN TOKURA ◽  
TAKAO TSUNEDA ◽  
KIMIHIKO HIRAO
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Membered Ring ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Functional Study ◽  
Free Base ◽  
Excitation Energies ◽  
Ring Compounds ◽  
Dependent Density

Long-range-corrected time-dependent density functional theory (LC-TDDFT) was applied to five-membered ring compounds (cyclopentadiene, pyrrole, and furan molecules) and free-base porphyrin. The vertical π-π* and Rydberg excitation energies and corresponding oscillator strengths were calculated by LC-TDDFT. The LC scheme obviously improved the Rydberg excitation energies and oscillator strengths of these systems, which have been fairly underestimated by TDDFT with conventional pure and hybrid B3LYP functionals. On the whole, LC-TDDFT results were very close to the results of the ab initio symmetry-adapted cluster configuration interaction (SAC-CI) method for most excitations. However, LC-TDDFT is poor in describing doubly excited states such as the 1 1A1 state of five-membered ring compounds.

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