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Formamide as the Model for Photodissociation Studies of the Peptide Bond

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.

formamide; photodissociation; surface hopping dynamics

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