A theoretical study of core excitation spectra of NO molecule

1998 ◽  
Vol 31 (8) ◽  
pp. 1649-1656 ◽  
Author(s):  
F Wang ◽  
F P Larkins
Keyword(s):  
Theoretical Study ◽  
Excitation Spectra ◽  
Core Excitation

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.

scholarly journals Quantitative first-principles calculations of valence and core excitation spectra of solidC60

2017 ◽  
Vol 95 (11) ◽  
Author(s):  
F. Fossard ◽  
G. Hug ◽  
K. Gilmore ◽  
J. J. Kas ◽  
J. J. Rehr ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Excitation Spectra ◽  
Core Excitation

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra

2014 ◽  
Vol 10 (9) ◽  
pp. 3656-3668 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Jitendra Gupta ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Excitation Spectra ◽  
Core Excitation
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