Naslov
Excited state potential energy curves by single reference TD-B2PLYP and SCS-CIS(D) methods

Autori
Antol, Ivana ; Grimme, Stefan

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

Izvornik
Book of Abstracts 45th Symposium on Theoretical Chemistry Excited States: From Photophysics to Photobiology / Marian, Christel M. ; Kleinschmidt, Martin ; Dreuw, Andreas - Düsseldorf : Heinrich-Haine-University Duesseldorf, 2009

Skup
45th Symposium on Theoretical Chemistry Excited States: From Photophysics to Photobiology

Mjesto i datum
Neuss, Njemačka, 08.09.2009. - 12.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
single reference methods; photochemistry; potential energy curves

Sažetak
The use of single reference methods like TD-DFT and CIS(D) in theoretical photochemistry is not a surprise since these methods are computationally very attractive for calculations of large systems (up to ~100 atoms). So far, it was shown that both approaches performed very well in estimating vertical excitation energies, as tested on several benchmark sets, if the newly developed double-hybrid density functional B2PLYP and spin component scaled variant of CIS(D) method SCS-CIS(D) were used. However, the question of how far from the Franck-Condon point these newly developed single reference methods can give reasonable results still needs to be explored. In this work, excited state potential energy curves along several reaction coordinates that represent excited state intramolecular proton transfer in malonaldehyde (1), Norish type I photodissociation of formamide (2), double bond isomerisation in butene (3) and [2+2]photocyclization in norbornadiene (4) will be calculated with the TD-B2PLYP and SCS-CIS(D) methods and compared to the results of reference multiconfigurational approaches.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

Napomena
"The best Poster prize" on 45th Symposium on Theoretical Chemistry

POVEZANOST RADA