Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895774" target="_blank" >RIV/60461373:22340/13:43895774 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp4098777" target="_blank" >http://dx.doi.org/10.1021/jp4098777</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp4098777" target="_blank" >10.1021/jp4098777</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

Popis výsledku v původním jazyce

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 t

Název v anglickém jazyce

Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

Popis výsledku anglicky

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 t

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

117

Číslo periodika v rámci svazku

48

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

12868-12877

Kód UT WoS článku

000328100800020

EID výsledku v databázi Scopus

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