| Attributes | Values |
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| rdf:type
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| Description
| - 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. (cs)
- 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. (en)
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| Title
| - Gas-phase clustering of NO+ with H2S and H2O
- Gas-phase clustering of NO+ with H2S and H2O (en)
- Klastrování NO+ s H2S a H2O v plynné fázi (cs)
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| skos:prefLabel
| - Gas-phase clustering of NO+ with H2S and H2O
- Gas-phase clustering of NO+ with H2S and H2O (en)
- Klastrování NO+ s H2S a H2O v plynné fázi (cs)
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| skos:notation
| - RIV/47813059:19240/07:#0000819!RIV08-MSM-19240___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/47813059:19240/07:#0000819
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - MOLECULAR-ORBITAL CALCULATIONS, PROTONATED WATER CLUSTERS, NITROUS-ACID FORMATION, MIDDLE ATMOSPHERE, D REGION, IONS, NO+(H2O)(N), NO+, STABILITIES, CHEMISTRY (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| http://localhost/t...ganizacniJednotka
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