Electronic structure and charge transfer processes in a Bi-Ca misfit cobaltate

2009 ◽  
Vol 80 (3) ◽  
Author(s):  
E. Carleschi ◽  
M. Malvestuto ◽  
M. Zacchigna ◽  
A. Nicolaou ◽  
V. Brouet ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Transfer Processes

Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

2021 ◽  
Author(s):  
Gabriel Fernando de Melo ◽  
Klaus Franzreb ◽  
Fernando R. Ornellas
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Potential Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Potential Energy Curves ◽  
Structure Approach ◽  
Transfer Processes ◽  
Stability Bound ◽  
Highly Correlated

Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

Why are Fluorene-Containing Materials so Versatile? An Electronic Structure Perspective

2008 ◽  
Vol 61 (12) ◽  
pp. 981 ◽  
Author(s):  
Igor Novak ◽  
Branka Kovač
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Theoretical Framework ◽  
Photoelectron Spectra ◽  
Ionization Energies ◽  
Transfer Processes ◽  
Inductive Effects ◽  
Linear Optical Properties ◽  
First Time

The HeI/HeII photoelectron spectra of substituted fluorenes (2-aminofluorene, 2,7-dibromofluorene, 2-acetylfluorene, and 9-trimethylsilylfluorene) are reported for the first time. We have observed significant changes in the π-electronic structure of the title molecules on substitution at 2-, 7-, and 9-positions and interpreted them within the theoretical framework of resonance and inductive effects. The substituents attached to fluorene at these positions govern the photophysical behaviour and properties of polymetallaynes that contain the fluorene moiety. The mediated properties include the size of the polymer bandgap, various non-linear optical properties, and the intensity and lifetime of luminescence processes. Our spectral results provide some detailed explanations of substituent influences in the form of, for example, orbital ionization energies, which can be further related to charge-transfer processes present in these metallo-organic polymers.

Electro-active pi-Conjugated Oligomers and Polymers A Molecular Picture of Charge-Transfer Processes

2018 ◽  
Vol 15 (4) ◽  
pp. 388 ◽  
Author(s):  
D. Beljonne ◽  
J. Cornil ◽  
J. L. Brèdas ◽  
V. Coropceanu
Keyword(s):  
Charge Transfer ◽  
Semiconductor Devices ◽  
Conjugated Oligomers ◽  
Transfer Processes ◽  
Pi Conjugated ◽  
Information And Communication ◽  
Inorganic Semiconductor ◽  
Molecular Picture

<span>Inorganic semiconductor devices such as transistors have been instrumental in shaping the development of our society of information and communication. Recently, the electronics and photonics technologies have opened their materials base to organics, in particular p-conjugated oligomers and polymers. The goal with organics-based devices is not necessarily to attain or exceed the level of performance of inorganic semiconductor technologies...</span>

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

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