Vibronic Effects in the 11Bu(11B2) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 11Ag(11A1) ← 11Bu(11B2) Transition in Terms of DFT, TDDFT, and CASSCF Methods

Authors :: Marcin Andrzejak
Marek T. Pawlikowski
Source :: The Journal of Physical Chemistry A. 112:13737-13744
Publication Year :: 2008
Publisher :: American Chemical Society (ACS), 2008.
Abstract: A combined DFT/TDDFT approach has been applied for calculating the Huang-Rhys (HR) parameters along the totally symmetric normal coordinates for the 1(1)A(g)(1(1)A(1))

Subjects :: chemistry.chemical_compound
Terthiophene
Molecular geometry
chemistry
Excited state
Normal coordinates
Density functional theory
Time-dependent density functional theory
Physical and Theoretical Chemistry
Atomic physics
Ground state
Molecular electronic transition

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