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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F13%3A43895774%21RIV14-GA0-22340___
rdf:type
skos:Concept n16:Vysledek
dcterms:description
We present simulated electronic absorption spectra of isolated and solvated nitrate anion in the UV region, focusing primarily on the absorption into the first absorption band around 300 nm. This weak absorption band in this spectral region is responsible for the generation of NOx in the polar areas or OH? radicals in the hydrosphere. The 300 nm absorption band is symmetrically strongly forbidden and coupling of at least two vibrational modes is needed to allow the transition in the isolated nitrate anion. Further symmetry breaking is provided by solvation. In this study we model the absorption spectra of nitrate-water clusters using the combined reflection principle path integral molecular dynamics (RP-PIMD) method. Condensed phase UV spectra are modeled within a cluster-continuum model. The calculated spectra are compared with experimental bulk phase measurements and reasonable agreement is found. We also provide a benchmarking of the DFT functionals to be used for a description of the electronically excited states of solvated nitrate anion. We present simulated electronic absorption spectra of isolated and solvated nitrate anion in the UV region, focusing primarily on the absorption into the first absorption band around 300 nm. This weak absorption band in this spectral region is responsible for the generation of NOx in the polar areas or OH? radicals in the hydrosphere. The 300 nm absorption band is symmetrically strongly forbidden and coupling of at least two vibrational modes is needed to allow the transition in the isolated nitrate anion. Further symmetry breaking is provided by solvation. In this study we model the absorption spectra of nitrate-water clusters using the combined reflection principle path integral molecular dynamics (RP-PIMD) method. Condensed phase UV spectra are modeled within a cluster-continuum model. The calculated spectra are compared with experimental bulk phase measurements and reasonable agreement is found. We also provide a benchmarking of the DFT functionals to be used for a description of the electronically excited states of solvated nitrate anion.
dcterms:title
Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption
skos:prefLabel
Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption
skos:notation
RIV/60461373:22340/13:43895774!RIV14-GA0-22340___
n16:predkladatel
n17:orjk%3A22340
n3:aktivita
n7:S n7:P
n3:aktivity
P(7AMB12FR016), P(GAP208/10/1724), S
n3:cisloPeriodika
48
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
n11:7974558 n11:3655938 n11:1781073
n3:druhVysledku
n12:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
72741
n3:idVysledku
RIV/60461373:22340/13:43895774
n3:jazykVysledku
n20:eng
n3:klicovaSlova
PEROXYL RADICALS; ORGANIC-COMPOUNDS; ATMOSPHERIC WATER; SYMMETRY-BREAKING; SNOW PHOTOCHEMISTRY; REFLECTION APPROXIMATION; PHOTOELECTRON-SPECTROSCOPY; AQUEOUS NITRATE; POLAR STRATOSPHERIC CLOUDS; RADICAL-INITIATED OXIDATION
n3:klicoveSlovo
n5:POLAR%20STRATOSPHERIC%20CLOUDS n5:PEROXYL%20RADICALS n5:ATMOSPHERIC%20WATER n5:AQUEOUS%20NITRATE n5:RADICAL-INITIATED%20OXIDATION n5:SYMMETRY-BREAKING n5:SNOW%20PHOTOCHEMISTRY n5:REFLECTION%20APPROXIMATION n5:ORGANIC-COMPOUNDS n5:PHOTOELECTRON-SPECTROSCOPY
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[F84CBB1C00EE]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n13:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n18:7AMB12FR016 n18:GAP208%2F10%2F1724
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
117
n3:tvurceVysledku
Kubelová, Lucie Svoboda, Ondřej Slavíček, Petr
n3:wos
000328100800020
s:issn
1089-5639
s:numberOfPages
10
n6:doi
10.1021/jp4098777
n9:organizacniJednotka
22340