Photochemical deactivation pathways of microsolvated hydroxylamine (CROSBI ID 232345)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Thisuwan, Jittima ; Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Sagarik, Kritsana ; Došlić, Nađa
engleski
Photochemical deactivation pathways of microsolvated hydroxylamine
Hydroxylamine is a prototypical molecule displaying OH and NH bond interactions. Despite the early interest in the photolysis of NH2OH the primary mechanism of photodissociation remained unclear. Here we perform nonadiabatic trajectory-surface-hopping dynamics simulations based on the algebraic diagrammatic construction method to the second order (ADC(2)) together with reaction path calculations based on the multi-state complete active space second-order perturbation theory (CASPT2) method to identify the dominant deactivation channel of NH2OH. By considering the photoinduced dynamics of hydroxylamine hydrates, ranging from monohydrates to tetrahydrates we show how this channel is modified by site-specific addition of water.
ADC(2) ; CASPT2 ; Nonadiabatic dynamics ; Trajectory surface hopping ; Microsolvation
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Podaci o izdanju
328
2016.
10-15
objavljeno
1010-6030
10.1016/j.jphotochem.2016.03.005