Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals

2005 ◽  
Vol 7 (23) ◽  
pp. 3924 ◽  
Author(s):  
Wolfgang Eisfeld
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Ab Initio Calculation ◽  
Electronic Absorption Spectra ◽  
Ionization Potentials

Complexes moléculaires d'hétérocycles soufrés et oxygénés. Étude spectrophotométrique de bandes de transfert de charge multiples

1982 ◽  
Vol 60 (7) ◽  
pp. 862-871 ◽  
Author(s):  
Jean-Paul Canselier ◽  
Serge Domenech ◽  
Štefan Stankovsky ◽  
Sabine Gautier
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Molecular Complexes ◽  
The Other ◽  
Ionization Potentials ◽  
Nonpolar Solvents ◽  
Other Hand ◽  
The One

As with benzenoid donors, the electronic absorption spectra of the molecular complexes of simple or condensed sulfur or oxygen-containing five-membered heterocycles with TCNE (or DDQ) often show two charge-transfer bands. In many cases, the knowledge of the actual frequencies requires a technique of resolution. The results so obtained are correlated with the ionization potentials of donors on the one hand, and the refractivity of nonpolar solvents on the other hand.

Electronic absorption spectra of B3 and B3− in neon matrices and ab initio analysis of the vibronic structure

2003 ◽  
Vol 119 (18) ◽  
pp. 9703-9709 ◽  
Author(s):  
Muriel Wyss ◽  
Evgueni Riaplov ◽  
Anton Batalov ◽  
John P. Maier ◽  
Thomas Weber ◽  
...  
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Vibronic Structure
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