Nonadiabatic Photodynamical Simulations in the Gas Phase and in the Argon Matrix (CROSBI ID 204151)
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Podaci o odgovornosti
Eckert-Maksić, Mirjana ; Antol, Ivana ; Vazdar, Mario
engleski
Nonadiabatic Photodynamical Simulations in the Gas Phase and in the Argon Matrix
The short-time photodynamics of acetamide in the gas phase and in the Ar-matrix starting from the first excited singlet S1 (n-π*) and S2 (π-π*) states was explored by the direct trajectory surface hopping method based on multiconfigurational ab initio calculations. For the n-π* state effect of embedding into Ar matrix employing hybrid QM/MM approach on the lifetime and dissociation paths was also discussed. The calculations show that nonadiabatic deactivation from the S1 to the ground state occurs within 785 fs via the crossing seam related to the C-N bond stretching MXS. The major products in the gas phase are NH2+CH3CO radicals which partially undergo further dissociation of the CH3CO or recombination to the parent molecule. The embedding of the molecule in the Ar matrix considerably suppresses the C-N dissociation and prevents dissociation of the CH3CO radical.
acetamide; photodissociation; dynamic simulations; on-the-fly surface-hopping
Excited states : From isolated molecules to complex environments — Excited states.
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Podaci o izdanju
1040/1041
2014.
136-143
objavljeno
2210-271X
10.1016/j.comptc.2014.02.025