Oscillator strengths for electronic spectra of conjugated molecules from transition gradients III. Polyacenes

1969 ◽  
Vol 13 (3) ◽  
pp. 249-258 ◽  
Author(s):  
A. J. McHugh ◽  
M. Gouterman
Keyword(s):  
Electronic Spectra ◽  
Oscillator Strengths ◽  
Conjugated Molecules

scholarly journals LNDO/S PERTCI Electronic Spectra of Some Radical Cations

1986 ◽  
Vol 41 (12) ◽  
pp. 1415-1424
Author(s):  
Andreas Heidenreich ◽  
Norbert Münzel ◽  
Armin Schweig
Keyword(s):  
Excited State ◽  
Low Temperature ◽  
Theoretical Approach ◽  
Electronic Spectra ◽  
Electronic Excitation ◽  
Radical Cations ◽  
Oscillator Strengths ◽  
Reaction Products ◽  
Excitation Spectra ◽  
Trans Stilbene

A theoretical approach to the interpretation of UV/VIS spectra of radical cations is made. LNDO/S PERTCI calculations including all singles and doubles with respect to the ion ground and excited state main configurations are made. Evaluations of the oscillator strengths are carried out using the full ground and ion states Cl vectors. The method is applied to [trans-butadiene]+, [all-tans-hexatriene]+, [all-trans-octatetraene]+, [cis -butadiene]+, [all-cis -hexatriene]+, [trans-stilbene]+, [biphenyl]+, [diphenylacetylene]+, [benzocyclobutene]+, and [o-xylylene]+. Calculated electronic excitation spectra for these systems are presented. They are compared with the UV/VIS spectra in low temperature matrices. It is shown, that LNDO/S PERTCI results can be of help in the interpetation of UV/VIS spectra of cations and thus in the difficult task of identifying such systems or cationic reaction products of cations.

Oscillator Strength Measurements in the Vacuum-Ultraviolet by the Emission Method

1988 ◽  
Vol 102 ◽  
pp. 353-356
Author(s):  
C. Goldbach ◽  
G. Nollez
Keyword(s):  
Oscillator Strength ◽  
Vacuum Ultraviolet ◽  
Oscillator Strengths ◽  
Emission Method ◽  
Absolute Scale ◽  
Good Agreement

AbstractThe principles and the realization of an experiment devoted to oscillator strength measurements in the vacuum-ultraviolet by the emission method are briefly presented. The results obtained for the strong multiplets of neutral nitrogen and carbon in the 1200-2000 Å range yield an absolute scale of oscillator strengths in good agreement with the most recent calculations.

The electronic spectra of diphenyl-sulphide and DI-2-pyridyl-sulphide. A CNDO/S treatment

1976 ◽  
Vol 73 ◽  
pp. 523-526 ◽  
Author(s):  
Vinicio Galasso ◽  
Giuseppe C. Pappalardo ◽  
Giuseppe Scarlata
Keyword(s):  
Electronic Spectra
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