Spin-orbit relativistic calculations of the core excitation spectra of SO2

2007 ◽  
Vol 126 (13) ◽  
pp. 134308 ◽  
Author(s):  
G. Fronzoni ◽  
R. De Francesco ◽  
M. Stener ◽  
P. Decleva
Keyword(s):  
Spin Orbit ◽  
Excitation Spectra ◽  
Core Excitation ◽  
The Core

An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

2016 ◽  
Vol 18 (15) ◽  
pp. 10207-10217 ◽  
Author(s):  
Ivan Ljubić ◽  
Antti Kivimäki ◽  
Marcello Coreno
Keyword(s):  
Free Radical ◽  
Gas Phase ◽  
Excitation Spectra ◽  
Core Excitation ◽  
The Core ◽  
Nitroxide Free Radical ◽  
Phase Spectra ◽  
Stable Nitroxide

Core excitation (NEXAFS) C 1s, N 1s, and O 1s gas-phase spectra of stable nitroxide free radical TEMPO and two of its amide-substituted analogues are assigned from the onset of the absorptions to the vicinity of the core-ionization thresholds using the theoretical TDDFT and ΔDFT methods.

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