Pregled bibliografske jedinice broj: 840164
Photochemical deactivation pathways of microsolvated hydroxylamine
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 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 840164 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Photochemical deactivation pathways of microsolvated hydroxylamine
Autori
Thisuwan, Jittima ; Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Sagarik, Kritsana ; Došlić, Nađa
Izvornik
Journal of photochemistry and photobiology. A, Chemistry (1010-6030) 328
(2016);
10-15
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
ADC(2) ; CASPT2 ; Nonadiabatic dynamics ; Trajectory surface hopping ; Microsolvation
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
Uključenost u ostale bibliografske baze podataka::
- BIOSIS Previews (Biological Abstracts)
