Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H2O Complex:  A Comparison with RHF and MP2 Methods and with Experimental Data

2000 ◽  
Vol 104 (10) ◽  
pp. 2112-2119 ◽  
Author(s):  
Ahmed Dkhissi ◽  
Ludwik Adamowicz ◽  
Guido Maes
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Bonded

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.

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