Comparison of TD-DFT and MRCI calculated vertical excitation energies for formamide and its cationized forms (CROSBI ID 529341)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario
engleski
Comparison of TD-DFT and MRCI calculated vertical excitation energies for formamide and its cationized forms
The vertical excitation energies for formamide and its adducts with H+, Li+ and Na+ have been calculated using time dependent DFT method. The results are benchmarked against MR-CISD and MR-CISD+Q methods, which were previously shown to give a proper description of the major features in electronic spectra of the parent molecule. The calculations were performed at the same ground state equilibrium geometries (optimized with MP2/cc-pVTZ method). Analysis of the results reveals that TD-DFT satisfactorily reproduces energies of the valence excited states. However, their performance in describing excitation energies of the Rydberg states is found to be very poor. The performance of the TD-DFT in calculating geometries of the first excited state of the studied species will be also discussed.
DFT method; formamide; complexation; excited states
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Podaci o prilogu
123-123.
2007.
objavljeno
Podaci o matičnoj publikaciji
Baerends, Evert Jan
Amsterdam: HRMC Congresorganisatie
Podaci o skupu
International Conference on the Applications of Density Functional Method in Physics and Chemistry (12 ; 2007)
poster
26.08.2007-30.08.2007
Amsterdam, Nizozemska