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Photochemical deactivation pathways of microsolvated hydroxylamine (CROSBI ID 232345)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Thisuwan, Jittima ; Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Sagarik, Kritsana ; Došlić, Nađa Photochemical deactivation pathways of microsolvated hydroxylamine // Journal of photochemistry and photobiology. A, Chemistry, 328 (2016), 10-15. doi: 10.1016/j.jphotochem.2016.03.005

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

Povezanost rada

Kemija

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