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Photochemical deactivation pathways of microsolvated hydroxylamine

Paper ID Volume ID Publish Year Pages File Format Full-Text
25913 43920 2016 6 PDF Available
Title
Photochemical deactivation pathways of microsolvated hydroxylamine
Abstract

•The excited states of hydroylamine with 1–4 water molecules are investigated.•First nonadiabatic dynamics study of hydroylamine and hydroxylamine–water clusters.•OH bond dissociation is the primary process in NH2OH photolysis.•Complexation with water suppresses the primary process.•In the hydrates excited state proton transfer is the main deactivation pathway.

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.

Keywords
ADC(2); CASPT2; Nonadiabatic dynamics; Trajectory surface hopping; Microsolvation
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 328, 1 September 2016, Pages 10–15
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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