Naslov
Formamide as the Model for Photodissociation Studies of the Peptide Bond

Autori
Eckert-Maksić, Mirjana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, pp prezentacija, znanstveni

Izvornik
COST D37 Grid Computing in Chemistry: GRIDCHEM / - , 2009

Skup
COST D37 Grid Computing in Chemistry: GRIDCHEM

Mjesto i datum
Prag, Češka Republika, 07.04.2009. - 09.04.2009

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
formamide; photodissociation; surface hopping dynamics

Sažetak
In this presentation an overview of our recent computational study on photodissociation of formamide and its oxygen- and nitrogen- protonated forms is given. Here, protonated formamide is used as a model molecule for analysis of photofragmentation of protonated peptide group which does not incorporate an aromatic chromophore and in which excitation to low lying excited states takes place primarily at the C=O double bond of the amide moiety. The calculations were carried out using the multireference configuration interaction with singles and doubles (MR-CISD) method while dynamics were simulated by employing the mixed quantum-classical direct trajectory method with surface hopping based on multi- configurational self-consistent wave functions. All calculations were carried out using COLUMBUS and NEWTON-X program packages.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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