The multiphoton spectra of the 1,3-trans-butadiene molecule from AB-initio and configuration interaction calculations

1988 ◽  
Vol 66 (11) ◽  
pp. 2884-2887 ◽  
Author(s):  
Marco Antonio Chaer Nascimento
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Experimental Results ◽  
Rydberg Series ◽  
Highly Correlated ◽  
Π State ◽  
Configuration Interaction Calculations ◽  
Good Agreement

The multiphoton spectra of the 1,3-trans-butadiene is investigated using highly correlated wave-functions. On the basis of computed transitions energies, intensities and polarization ratios, assignments are made to the first members of five Rydberg series and to a valence (π → π*) state. The results are in good agreement with the experimental results.

scholarly journals Large-scale ab initio configuration interaction calculations for light nuclei

2012 ◽  
Vol 403 ◽  
pp. 012019 ◽  
Author(s):  
Pieter Maris ◽  
H Metin Aktulga ◽  
Mark A Caprio ◽  
Ümit V Çatalyürek ◽  
Esmond G Ng ◽  
...  
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Large Scale ◽  
Light Nuclei ◽  
Configuration Interaction Calculations

One-dimensional overlap functions and their application to Auger recombination in semiconductors

1960 ◽  
Vol 258 (1295) ◽  
pp. 486-495 ◽  
Keyword(s):  
Auger Recombination ◽  
Elevated Temperatures ◽  
Bloch Wave ◽  
Wave Functions ◽  
General Analysis ◽  
Experimental Results ◽  
Overlap Integrals ◽  
Recombination Mechanism ◽  
One Dimensional ◽  
Good Agreement

The theoretical lifetime of excess carriers in semiconductors limited only by the Auger recombination mechanism previously discussed by the present authors, depends on a temperature-independent parameter. This involves certain overlap integrals. They are of the form ∫ u *(k 1 , r) u (k 2 , r) dr, where the u ’s are the modulating parts of Bloch wave functions. The integrals are calculated in this paper on the basis of a Kronig-Penney model. The value of the parameter obtained is shown to be rather insensitive to many details of the model used. When the value found is inserted into the previously published theory of lifetimes in InSb, very good agreement is obtained with the more detailed experimental results which have recently become available. This strongly suggests that the dominant recombination mechanism in InSb at elevated temperatures has been identified. A more general analysis of the properties of the overlap integrals is also given in this paper.

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