Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

2016 ◽  
Vol 18 (33) ◽  
pp. 22889-22905 ◽  
Author(s):  
Yanli Liu ◽  
Javier Cerezo ◽  
Fabrizio Santoro ◽  
Antonio Rizzo ◽  
Na Lin ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Absorption Line ◽  
Line Shape ◽  
Density Functional ◽  
Spectral Shape ◽  
Photon Absorption ◽  
Classical Approach ◽  
Carbazole Derivative ◽  
The One ◽  
Absorption Line Shape

The one-photon absorption spectrum of a carbazole derivative has been studied by employing density functional response theory combined with a mixed quantum/classical approach to simulate the spectral shape.

Modeling of non-Lorentzian two-photon absorption line shape in dipolar chromophore

2010 ◽  
Author(s):  
Aleks K. Rebane ◽  
Mikhail Drobizhev ◽  
Nikolay S. Makarov ◽  
Erich Beuerman ◽  
Christoph Nacke ◽  
...  
Keyword(s):  
Absorption Line ◽  
Line Shape ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Absorption Line Shape

Modeling non-Lorentzian two-photon absorption line shape in dipolar chromophores

2010 ◽  
Vol 130 (6) ◽  
pp. 1055-1059 ◽  
Author(s):  
Aleksander Rebane ◽  
Mikhail A. Drobizhev ◽  
Nikolay S. Makarov ◽  
Erich Beuerman ◽  
Christoph Nacke ◽  
...  
Keyword(s):  
Absorption Line ◽  
Line Shape ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Absorption Line Shape

Absolute two-photon absorption line shape in ZnTe

1979 ◽  
Vol 19 (2) ◽  
pp. 1049-1053 ◽  
Author(s):  
I. M. Catalano ◽  
A. Cingolani
Keyword(s):  
Absorption Line ◽  
Line Shape ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Absorption Line Shape

Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

2004 ◽  
Vol 82 (1) ◽  
pp. 19-26 ◽  
Author(s):  
Xin Zhou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
Xiao-Juan Liu
Keyword(s):  
Dipole Moment ◽  
Cross Sections ◽  
Density Functional ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Order Of Magnitude ◽  
The One

The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 × 10–50 – 345.9 × 10–50 cm4·s·photon–1, which were in the same order of magnitude as the values reported in the literature. The relatively larger δ(ω) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S0 and S1 and the transition dipole moment between S1 and S5.Key words: two-photon absorption, ZINDO, sum-over-states, tetrabenzoporphyrin, phthalocyanines.

scholarly journals The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

2018 ◽  
Vol 17 (5) ◽  
pp. 552-560 ◽  
Author(s):  
Daniele Loco ◽  
Sandro Jurinovich ◽  
Lorenzo Cupellini ◽  
Maximilian F. S. J. Menger ◽  
Benedetta Mennucci
Keyword(s):  
Absorption Line ◽  
Line Shape ◽  
Inhomogeneous Broadening ◽  
Complex Matrices ◽  
Absorption Line Shape

We present a polarizable QM/MM strategy to simulate the absorption line shape of chromophores embedded in complex matrices, including both homogeneous and inhomogeneous broadening.

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