Photochemical deactivation pathways of microsolvated hydroxylamine

Thisuwan, Jittima; Chaiwongwattana, Sermsiri; Sapunar, Marin; Sagarik, Kritsana; Došlić, Nađa (2016) Photochemical deactivation pathways of microsolvated hydroxylamine. Journal of Photochemistry and Photobiology A: Chemistry, 328 . pp. 10-15. ISSN 10106030

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	ADC(2) ; CASPT2 ; Nonadiabatic dynamics ; Trajectory surface hopping ; Microsolvation
Subjects:	NATURAL SCIENCES > Chemistry > Theoretical Chemistry
Divisions:	Division of Physical Chemistry
Depositing User:	Marin Sapunar
Date Deposited:	30 Apr 2026 09:50
URI:	https://fulir.irb.hr:/id/eprint/11835
DOI:	10.1016/j.jphotochem.2016.03.005

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