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Excited state potential energy curves by single reference TD-B2PLYP and SCS-CIS(D) methods (CROSBI ID 554654)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Antol, Ivana ; Grimme, Stefan Excited state potential energy curves by single reference TD-B2PLYP and SCS-CIS(D) methods // Book of Abstracts 45th Symposium on Theoretical Chemistry Excited States: From Photophysics to Photobiology / Marian, Christel M. ; Kleinschmidt, Martin ; Dreuw, Andreas (ur.). Düsseldorf: Heinrich-Haine-University Duesseldorf, 2009. str. P4-x

Podaci o odgovornosti

Antol, Ivana ; Grimme, Stefan

engleski

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

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.

single reference methods; photochemistry; potential energy curves

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

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Podaci o prilogu

P4-x.

2009.

objavljeno

Podaci o matičnoj publikaciji

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

Podaci o skupu

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

poster

08.09.2009-12.09.2009

Neuss, Njemačka

Povezanost rada

Kemija