Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375960 | Chemical Physics | 2008 | 11 Pages |
Abstract
Photodeactivation processes of protonated formamide were investigated using the multireference configuration interaction calculations 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. The dynamics calculations from the first excited singlet state in O-protonated formamide resembled those found for the second valence excited state of the parent molecule. Two deactivation processes were found: the C-N (major) and C-O (minor) dissociations with very short lifetimes (33Â fs). Similarly, the major process for photodecomposition in the first excited state of N-protonated formamide resembles that for the parent formamide, and involves C-N dissociation with a lifetime around 390Â fs. However, 55% of trajectories remained undissociated and undeactivated until 1000Â fs, indicating the existence of other deactivation processes on a longer time scale.
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Authors
Ivana Antol, Mario Vazdar, Mario Barbatti, Mirjana Eckert-MaksiÄ,