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.

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

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.

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

2007 ◽  
Vol 119 (3) ◽  
pp. 409-412 ◽  
Author(s):  
Roberto Improta ◽  
Vincenzo Barone ◽  
Fabrizio Santoro
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Large Molecules

Ab Initio Calculations and Franck-Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (4) ◽  
pp. 719-731 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Foo-tim Chau ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Franck Condon

scholarly journals Инфракрасные спектры комплекса фторотан-триметиламин в сжиженном криптоне

2021 ◽  
Vol 129 (4) ◽  
pp. 454
Author(s):  
С.М. Меликова ◽  
К.С. Рутковский
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Enthalpy Of Formation ◽  
Fermi Resonance ◽  
Strong Increase ◽  
Ir Absorption ◽  
Ir Absorption Spectra ◽  
Anharmonic Interactions ◽  
The Enthalpy Of Formation

The IR absorption spectra of solutions of mixtures of halothane (C2HBrClF3) and trimethylamine ((CD3) 3N) in liquefied krypton were obtained and analyzed. Bands assigned to weak hydrogen-bonded complexes have been identified. The enthalpy of formation was estimated in a series of temperature experiments on the change in the integral intensities of the bands of monomers and complexes An extremely strong increase in the intensity of the second-order bands attributed to the first overtone of the bending CH vibrations of halothane was found. The effect is determined by strong anharmonic interactions of a resonant nature (Fermi resonance and Darling-Dennison resonance). The results of ab initio calculations reproduce the effects observed in the experiment.

Acetylene-insertion reactions into Pt(II)-H and Pt(II)-SiH 3 bonds. An ab initio MO study and analysis based on the vibronic coupling model

1999 ◽  
Vol 102 (1-6) ◽  
pp. 377-384 ◽  
Author(s):  
Manabu Sugimoto ◽  
Ichiro Yamasaki ◽  
Nobuteru Mizoe ◽  
Masaharu Anzai ◽  
Shigeyoshi Sakaki
Keyword(s):  
Ab Initio ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Insertion Reactions ◽  
Ab Initio Mo
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