The singlet electronic states of pyrrole: a theoretical study by bothab initiomulti-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data

2003 ◽  
Vol 101 (15) ◽  
pp. 2391-2408 ◽  
Author(s):  
MICHAEL H. PALMER ◽  
PHILIP J. WILSON
Keyword(s):  
Density Functional Theory ◽  
Spectral Data ◽  
Configuration Interaction ◽  
Density Functional ◽  
Theoretical Study ◽  
Electronic States ◽  
Time Dependent ◽  
Reference Configuration ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine

RSC Advances ◽  
2019 ◽  
Vol 9 (54) ◽  
pp. 31621-31627 ◽  
Author(s):  
Yuan Li ◽  
Xue-Wen Fan ◽  
Jie Chen ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Theoretical Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Polypyridyl Complexes ◽  
Decay Properties ◽  
Polypyridine Complexes ◽  
Dependent Density

Transition metal iron(ii) halogen substituted polypyridyl complexes with quintet ground states were deeply investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT).

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