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Statements

Subject Item
n2:RIV%2F47813059%3A19240%2F07%3A%230000819%21RIV08-MSM-19240___
rdf:type
skos:Concept n11:Vysledek
dcterms:description
The complex NO+center dot H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of. H 300 = -76 kJ mol(-1), or. G 300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule( s) that can mediate proton transfer. We have studied several NO+center dot H2S structures with one or two additional water molecule( s) and have found stable structures ( local minima), intermediates and saddle points for the three-body NO+center dot H2S center dot H2O and four-body NO+center dot H2S center dot(H2O)(2) clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid. The complex NO+center dot H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of. H 300 = -76 kJ mol(-1), or. G 300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule( s) that can mediate proton transfer. We have studied several NO+center dot H2S structures with one or two additional water molecule( s) and have found stable structures ( local minima), intermediates and saddle points for the three-body NO+center dot H2S center dot H2O and four-body NO+center dot H2S center dot(H2O)(2) clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid. Komplex NO+center dot H2S, jenž je považován za meziprodukt při tvorbě kyselých dešťů, vykazuje termodynamickou stabilitu H 300 = -76 kJ mol(-1), nebo G 300 = -47 kJ mol(-1). Jeho další transformace prostřednictvím H-transferu je spojena s dosti vysokou bariérou. Jeden z možných způsobů snížení energie přechodného stavu je působení dodatečné(ých) solvatační(ch) molekul(y), jež mohou zprostředkovat protonový transfer. Studovali jsme několik struktur NO+center dot H2S s jednou nebo dvěma dodatečnými vodními molekulami a nalezli stabilní struktury (lokální minima), meziprodukty a sedlové body pro třítělesové klastry NO+center dot H2S center dot H2O a čtyřbodové klastry NO+center dot H2S center dot(H2O)(2). Síť vodíkových vazeb čtyřtělesového klastru hraje klíčovou roli v jeho konverzi na kyselinu thionitrous.
dcterms:title
Gas-phase clustering of NO+ with H2S and H2O Gas-phase clustering of NO+ with H2S and H2O Klastrování NO+ s H2S a H2O v plynné fázi
skos:prefLabel
Gas-phase clustering of NO+ with H2S and H2O Klastrování NO+ s H2S a H2O v plynné fázi Gas-phase clustering of NO+ with H2S and H2O
skos:notation
RIV/47813059:19240/07:#0000819!RIV08-MSM-19240___
n3:strany
1122-1138
n3:aktivita
n10:Z
n3:aktivity
Z(MSM4781305903)
n3:cisloPeriodika
8
n3:dodaniDat
n14:2008
n3:domaciTvurceVysledku
n17:1582828
n3:druhVysledku
n16:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
422960
n3:idVysledku
RIV/47813059:19240/07:#0000819
n3:jazykVysledku
n13:eng
n3:klicovaSlova
MOLECULAR-ORBITAL CALCULATIONS, PROTONATED WATER CLUSTERS, NITROUS-ACID FORMATION, MIDDLE ATMOSPHERE, D REGION, IONS, NO+(H2O)(N), NO+, STABILITIES, CHEMISTRY
n3:klicoveSlovo
n5:MIDDLE%20ATMOSPHERE n5:MOLECULAR-ORBITAL%20CALCULATIONS n5:STABILITIES n5:D%20REGION n5:PROTONATED%20WATER%20CLUSTERS n5:NITROUS-ACID%20FORMATION n5:NO%2B%28H2O%29%28N%29 n5:NO%2B n5:CHEMISTRY n5:IONS
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[C0A81D85FB77]
n3:nazevZdroje
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
n3:obor
n9:BE
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n14:2007
n3:svazekPeriodika
72
n3:tvurceVysledku
Uhlár, Milan
n3:zamer
n15:MSM4781305903
s:issn
0010-0765
s:numberOfPages
17
n8:organizacniJednotka
19240