The effect of protonation on the photodissociation processes in formamide – an ab initio surface hopping dynamics study (CROSBI ID 135351)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Antol, Ivana ; Vazdar, Mario ; Barbatti, Mario ; Eckert-Maksić, Mirjana
engleski
The effect of protonation on the photodissociation processes in formamide – an ab initio surface hopping dynamics study
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.
formamide ; protonation ; photodissociation ; dynamic simulations ; on-the-fly surface-hopping
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
349 (1-3)
2008.
308-318
objavljeno
0301-0104
1873-4421
10.1016/j.chemphys.2008.01.026