Naslov
The effect of protonation on the photodissociation processes in formamide – an ab initio surface hopping dynamics study

Autori
Antol, Ivana ; Vazdar, Mario ; Barbatti, Mario ; Eckert-Maksić, Mirjana

Izvornik
Chemical physics (0301-0104) 349 (2008), 1-3; 308-318

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
formamide ; protonation ; photodissociation ; dynamic simulations ; on-the-fly surface-hopping

Sažetak
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 (33 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 390 fs. However, 55% of trajectories remained undissociated and undeactivated until 1000 fs, indicating the existence of other deactivation processes on a longer time scale.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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