Electronic Transitions Involved in the Absorption Spectrum and Dual Luminescence of Tetranuclear Cubane [Cu4I4(pyridine)4] Cluster:  a Density Functional Theory/Time-Dependent Density Functional Theory Investigation

2006 ◽  
Vol 45 (26) ◽  
pp. 10576-10584 ◽  
Author(s):  
Filippo De Angelis ◽  
Simona Fantacci ◽  
Antonio Sgamellotti ◽  
Elena Cariati ◽  
Renato Ugo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Density Functional ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Cluster A ◽  
Dependent Density

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

2016 ◽  
Vol 94 (1) ◽  
pp. 20-27
Author(s):  
Pere Vilarrubias
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

Ten compounds of dimolybdenum are studied using density functional theory and time-dependent density functional theory. The energy of the strongest symmetry-allowed bands is calculated. The results are then compared with experimental data, when available. The PW91 functional gives results for geometry and for the energy of the δ→δ* band that show good agreement with experimental data. However, the B3LYP functional gives more realistic values for the whole spectrum when the results are compared with experimental data. Finally, the different values of energy of these bands are explained analyzing the molecular orbitals involved in these transitions. Some ligands can act as an unsaturated system in conjugation with the delta bond, modifying the energies of the electronic transitions.

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