Ionic dissociation of the s—tetracyanobenzene—benzene complex from the excited Franck—Condon state

1972 ◽  
Vol 15 (3) ◽  
pp. 364-365 ◽  
Author(s):  
M. Shimada ◽  
H. Masuhara ◽  
N. Mataga
Keyword(s):  
Ionic Dissociation ◽  
Franck Condon

Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules

2003 ◽  
Vol 68 (12) ◽  
pp. 2344-2354 ◽  
Author(s):  
Edyta Małolepsza ◽  
Lucjan Piela
Keyword(s):  
Helium Atom ◽  
Pauli Exclusion Principle ◽  
Structure Change ◽  
Molecular Surface ◽  
Exclusion Principle ◽  
Probe Position ◽  
Repulsion Energy ◽  
Ionic Dissociation ◽  
Probe Site ◽  
Homo Lumo

A molecular surface defined as an isosurface of the valence repulsion energy may be hard or soft with respect to probe penetration. As a probe, the helium atom has been chosen. In addition, the Pauli exclusion principle makes the electronic structure change when the probe pushes the molecule (at a fixed positions of its nuclei). This results in a HOMO-LUMO gap dependence on the probe site on the isosurface. A smaller gap at a given probe position reflects a larger reactivity of the site with respect to the ionic dissociation.

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...

scholarly journals Probing intramolecular vibronic coupling through vibronic-state imaging

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fan-Fang Kong ◽  
Xiao-Jun Tian ◽  
Yang Zhang ◽  
Yun-Jie Yu ◽  
Shi-Hao Jing ◽  
...  
Keyword(s):  
Single Molecule ◽  
Molecular Spectroscopy ◽  
Transition Density ◽  
Real Space ◽  
Vibronic Coupling ◽  
Vibronic State ◽  
Dipole Orientation ◽  
Transition Dipole ◽  
Franck Condon ◽  
Strong Dynamic

AbstractVibronic coupling is a central issue in molecular spectroscopy. Here we investigate vibronic coupling within a single pentacene molecule in real space by imaging the spatial distribution of single-molecule electroluminescence via highly localized excitation of tunneling electrons in a controlled plasmonic junction. The observed two-spot orientation for certain vibronic-state imaging is found to be evidently different from the purely electronic 0–0 transition, rotated by 90°, which reflects the change in the transition dipole orientation from along the molecular short axis to the long axis. Such a change reveals the occurrence of strong vibronic coupling associated with a large Herzberg–Teller contribution, going beyond the conventional Franck–Condon picture. The emergence of large vibration-induced transition charges oscillating along the long axis is found to originate from the strong dynamic perturbation of the anti-symmetric vibration on those carbon atoms with large transition density populations during electronic transitions.

Etude de l'influence de l'ionicité du milieu réactionnel sur les propriétés texturales de gels d'oxyde de titane

1974 ◽  
Vol 52 (13) ◽  
pp. 2502-2512 ◽  
Author(s):  
Henry Brusset ◽  
Henri-Georges Mendelbaum ◽  
Chantal Flicoteaux
Keyword(s):  
Reaction Medium ◽  
Textural Properties ◽  
Low Dielectric Constant ◽  
Hydrogen Ions ◽  
Aqueous Acid ◽  
Low Dielectric ◽  
Ionic Dissociation ◽  
Two Factors ◽  
Free Hydrogen ◽  
Acid Reaction

A systematic study has been made of the influence of two factors on the synthesis of titanium dioxide gels: (i) the acidity of the reaction medium and (ii) the presence of a solvent. This study demonstrates that, in an aqueous acid medium, the development of textural properties is related to the concentration of free hydrogen ions. The presence in an acid reaction medium of a solvent, such as butanol or benzene, of low dielectric constant, inhibits the development of the structural properties by lowering the ionic dissociation of the acid. Our results provide an explanation for the apparently divergent measurements in the literature.

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