scholarly journals Excitonic splittings in molecular dimers: why static ab initio calculations cannot match them

2015 ◽  
Vol 6 (11) ◽  
pp. 6059-6068 ◽  
Author(s):  
Philipp Ottiger ◽  
Horst Köppel ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Coupling ◽  
Coupling Theory

We show experimentally that excitonic splittings in symmetric dimers calculatedab initioare 5–25 times too large, and explain why using vibronic coupling theory.

scholarly journals Ab initio calculations on vibronic coupling in the lower triplet states of pyrimidine

1992 ◽  
Vol 114 (24) ◽  
pp. 9544-9551 ◽  
Author(s):  
W. J. Buma ◽  
M. C. J. M. Donckers ◽  
E. J. J. Groenen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Coupling ◽  
Triplet States

Vibronic bandshape of the absorption spectra of dibenzoylmethanatoboron difluoride derivatives: analysis based on ab initio calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16997-17006 ◽  
Author(s):  
Pavel S. Rukin ◽  
Alexandra Ya. Freidzon ◽  
Andrei V. Scherbinin ◽  
Vyacheslav A. Sazhnikov ◽  
Alexander A. Bagaturyants ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Time Dependent ◽  
Dibenzoylmethanatoboron Difluoride

The nature of absorption bandshapes of dibenzoylmethanatoboron difluoride (DBMBF2) derivatives is investigated using TDDFT and time-dependent linear vibronic coupling model.

ChemInform Abstract: Ab initio Calculations on Vibronic Coupling in the Lower Triplet States of Pyrimidine.

ChemInform ◽  
2010 ◽  
Vol 24 (11) ◽  
pp. no-no
Author(s):  
W. J. BUMA ◽  
M. C. J. M. DONCKERS ◽  
E. J. J. GROENEN
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Coupling ◽  
Triplet States

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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