Density functional theory study of the shallow boron impurity in3C-SiC and comparison with experimental data

2016 ◽  
Vol 93 (16) ◽  
Author(s):  
T. T. Petrenko ◽  
T. L. Petrenko
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Comparison With Experimental Data

Density functional theory study on the electron spectra of naphthalene and azulene vapours

2010 ◽  
Vol 88 (8) ◽  
pp. 787-796 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Excitation Energies ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Electron Spectra ◽  
Core Electrons

The ionization and excitation spectra of valence and core electrons of naphthalene and azulene in the gas phase are studied with density functional theory. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons and the calculated excitation energies are consistent with experiment.

scholarly journals Estudo fotofísico do Luminol

2020 ◽  
Author(s):  
Francisco Dheyson de Quadro Carvalho ◽  
Estevão Bombonato Pereira
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Computational Chemistry ◽  
Density Functional ◽  
Base Function ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Solvent Molecules ◽  
Dielectric Continuum ◽  
Comparison With Experimental Data

The 5-Amino-2,3-dihydro-1,4-phthalazinedione known as Luminol is used mainly in hidden blood investigations. Therefore, the objective of this work is to develop a calculations routine using computational chemistry methods that properly describe the structure of luminol and its derivatives. Posteriorly, this routine will be used for the analysis and the proposition of new structures comparing the results with experimental data obtained in appropriate literature. Firstly, the Density Functional Theory (DFT) was used with the functional B3LYP/G, and the base function def2-TZVP in the ORCA program for modeling the structures. Thus, was verified the interference of the presence of solvent molecules close to the luminol molecule, the use of solvent as a dielectric continuum, the combination of both for a description of the solvent effect, and the use of relativistic functions to optimize results. Therefore, having obtained the preliminary results, we did the comparison with experimental data collected by other researchers.

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