Calculations on the Electronic Structure and Nonlinear Second-Order Optical Susceptibility of the C60/Aniline Charge-Transfer Complex

1994 ◽  
Vol 98 (35) ◽  
pp. 8636-8640 ◽  
Author(s):  
Jun Li ◽  
Jikang Feng ◽  
Chiachung Sun
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Second Order ◽  
Optical Susceptibility

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...

Calculations on the electronic structure and nonlinear second-order susceptibilities of fulleropyrrolidine–tetrathiafulvalene(C60PY–TTF) based on donor–bridge–acceptor dyads

2001 ◽  
Vol 79 (9) ◽  
pp. 1366-1375
Author(s):  
Wei Fu ◽  
Hong-Xing Zhang ◽  
Ji-Kang Feng ◽  
Wei Li
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Electronic Structures ◽  
Second Order ◽  
Enhancing Effect ◽  
Charge Transfer Interaction ◽  
Indo Calculations ◽  
Equilibrium Geometries

The semiempirical INDO calculations were carried out to investigate the charge-transfer interaction and to evaluate the second-order nonlinear susceptibilities for a series of fulleropyrrolidine–tetrathiafulvalene(C60PY–TTF) dyads, C60PY, and C60PY-(CH=CH)n-TTF (n = 0–6). The equilibrium geometries, electronic structures, and UV–vis spectra of these C60PY–TTFs D–B–A dyads were determined by using ZINDO methods. On the basis of electronic spectra, we calculated the β for the dyads using the ZINDO-SOS expression, and found that these dyads have relatively large β. The calculated values of β are 48.78, 62.34, 97.90, 123.24, 183.78, 189.43, 193.45, 195.82 × 10–30 esu for C60PY and C60PY-(CH=CH)n-TTF (n = 0–6), respectively, which shows the enhancing effect when TTF is introduced. The β significantly increases as n increases from 0–3; and it tends to be saturated in the end.Key words: ZINDO-SOS, CI, structure, spectra, C60PY–TTF.

scholarly journals Adsorption geometry and electronic structure of a charge-transfer-complex: TTF-PYZ_2 on Ag(110)

2020 ◽  
Author(s):  
Patrick Kretz ◽  
Kay Waltar ◽  
Yan Geng ◽  
Christian Metzger ◽  
Martin Graus ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Adsorption Geometry ◽  
A Charge
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