Naslov
Comparison of TD-DFT and MRCI calculated vertical excitation energies for formamide and its cationized forms

Autori
Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
12th International Conference on the Applications of Density Functional Method in Physics and Chemistry : Programme and Abstractbook / Baerends, Evert Jan - Amsterdam : HRMC Congresorganisatie, 2007, 123-123

Skup
International Conference on the Applications of Density Functional Method in Physics and Chemistry (12 ; 2007)

Mjesto i datum
Amsterdam, Nizozemska, 26.08.2007. - 30.08.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
DFT method; formamide; complexation; excited states

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA