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.

Theoretical study of the electronic spectra of s-triazine vapour

2009 ◽  
Vol 87 (8) ◽  
pp. 1148-1153 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Electronic Spectra ◽  
Density Functional ◽  
Theoretical Study ◽  
Empirical Methods ◽  
Excitation Energies ◽  
Excitation Spectra ◽  
Core Electrons ◽  
Semi Empirical

The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. 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. The calculated excitation energies are consistent with experiment.

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