Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

2009 ◽  
Vol 131 (22) ◽  
pp. 224315 ◽  
Author(s):  
Ioannis S. K. Kerkines ◽  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Wim Klopper
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Dependent Density

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

Benchmarking the performance of time-dependent density functional methods

2012 ◽  
Vol 136 (10) ◽  
pp. 104101 ◽  
Author(s):  
Sarom S. Leang ◽  
Federico Zahariev ◽  
Mark S. Gordon
Keyword(s):  
Density Functional ◽  
Time Dependent ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Dependent Density
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