Quantum Chemical Simulations of Excited-State Absorption Spectra of Photosynthetic Bacterial Reaction Center and Antenna Complexes

2011 ◽  
Vol 115 (18) ◽  
pp. 5536-5544 ◽  
Author(s):  
J. Linnanto ◽  
A. Freiberg ◽  
J. Korppi-Tommola
Keyword(s):  
Excited State ◽  
Reaction Center ◽  
Absorption Spectra ◽  
Quantum Chemical ◽  
Excited State Absorption ◽  
Bacterial Reaction Center

Excited state absorption spectra and intersystem crossing kinetics in the naphthaldehydes

1984 ◽  
Vol 80 (7) ◽  
pp. 3179-3184 ◽  
Author(s):  
David W. Boldridge ◽  
Brian L. Justus ◽  
Gary W. Scott
Keyword(s):  
Excited State ◽  
Absorption Spectra ◽  
Excited State Absorption ◽  
Intersystem Crossing

Determination of Excited-State Energies and Dynamics in the B Band of the Bacterial Reaction Center with 2D Electronic Spectroscopy

2012 ◽  
Vol 3 (17) ◽  
pp. 2487-2492 ◽  
Author(s):  
Gabriela S. Schlau-Cohen ◽  
Eleonora De Re ◽  
Richard J. Cogdell ◽  
Graham R. Fleming
Keyword(s):  
Excited State ◽  
Reaction Center ◽  
Electronic Spectroscopy ◽  
Bacterial Reaction Center

scholarly journals Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

2020 ◽  
Author(s):  
Daniil Fedotov ◽  
Alexander C. Paul ◽  
Paolo Posocco ◽  
Fabrizio Santoro ◽  
Marco Garavelli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Transient Absorption ◽  
Computational Study ◽  
Excited State Absorption ◽  
High Energy ◽  
Electronic Structure Methods

We present a computational study of the one-photon and excited-state absorption from the two lowest-energy excited states of uracil in the gas phase: an n?pi* dark state<br>(1n) and the lowest-energy bright ??? pi-pi* state (1?pi). The predictions of six di?fferent linear response electronic structure methods, namely TD-CAM-B3LYP, EOM-CCSD,<br>EOM-CC3, ADC(2), ADC(2)-x and ADC(3) are critically compared. In general, the spectral shapes predicted by TD-CAM-B3LYP, EOM-CCSD, EOM-CC3 and ADC(3) are fairly similar, though the quality of TD-CAM-B3LYP slightly deteriorates in the high energy region. Computing the spectra at some key structures on the di?fferent potential energy surfaces (PES), i.e. the Franck-Condon point, the 1n minimum,<br>and structures representative of di?fferent regions of the 1? PES, we obtain important insights into the shift of the excited-state absorption spectra, following the motion of the<br>wavepacket on the excited state PES. Though 1pi ? has larger excited-state absorption than 1n, some spectral regions are dominated by these latter signals. Aside from its<br>methodological interest, we thus obtain interesting indications to interpret transient absorption spectra to disentangle the photoactivated dynamics of nucleobases.

scholarly journals Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

2020 ◽  
Author(s):  
Daniil Fedotov ◽  
Alexander C. Paul ◽  
Paolo Posocco ◽  
Fabrizio Santoro ◽  
Marco Garavelli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Transient Absorption ◽  
Computational Study ◽  
Excited State Absorption ◽  
High Energy ◽  
Electronic Structure Methods

We present a computational study of the one-photon and excited-state absorption from the two lowest-energy excited states of uracil in the gas phase: an n?pi* dark state<br>(1n) and the lowest-energy bright ??? pi-pi* state (1?pi). The predictions of six di?fferent linear response electronic structure methods, namely TD-CAM-B3LYP, EOM-CCSD,<br>EOM-CC3, ADC(2), ADC(2)-x and ADC(3) are critically compared. In general, the spectral shapes predicted by TD-CAM-B3LYP, EOM-CCSD, EOM-CC3 and ADC(3) are fairly similar, though the quality of TD-CAM-B3LYP slightly deteriorates in the high energy region. Computing the spectra at some key structures on the di?fferent potential energy surfaces (PES), i.e. the Franck-Condon point, the 1n minimum,<br>and structures representative of di?fferent regions of the 1? PES, we obtain important insights into the shift of the excited-state absorption spectra, following the motion of the<br>wavepacket on the excited state PES. Though 1pi ? has larger excited-state absorption than 1n, some spectral regions are dominated by these latter signals. Aside from its<br>methodological interest, we thus obtain interesting indications to interpret transient absorption spectra to disentangle the photoactivated dynamics of nucleobases.

Pump modulation frequency resolved excited state absorption spectra in Tm3+ doped YLF

2003 ◽  
Vol 77 (8) ◽  
pp. 817-822 ◽  
Author(s):  
D.F. de Sousa ◽  
V. Peters ◽  
G. Huber ◽  
A. Toncelli ◽  
D. Parisi ◽  
...  
Keyword(s):  
Excited State ◽  
Absorption Spectra ◽  
Modulation Frequency ◽  
Excited State Absorption
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