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| Description
| - The nuclear quadrupole coupling constants at nitrogen centers have been computed for N2O3 and FNO by employing the complete-active-space self-consistent field, internally contracted multireference configuration interaction and single-configuration coupled-cluster methods with correlation-consistent basis sets at the levels of attainable accuracy. To examine the overall quality of the wave functions used in our calculations, also electric dipole moments and potential energy characteristics were calculated and compared with available experimental and recent theoretical data. The effects of the choice of the basis set and reference configuration space were investigated. The robust changes in the electric field gradients occurring in the course of complex formation from isolated subunits were interpreted in terms of wave function composition.
- The nuclear quadrupole coupling constants at nitrogen centers have been computed for N2O3 and FNO by employing the complete-active-space self-consistent field, internally contracted multireference configuration interaction and single-configuration coupled-cluster methods with correlation-consistent basis sets at the levels of attainable accuracy. To examine the overall quality of the wave functions used in our calculations, also electric dipole moments and potential energy characteristics were calculated and compared with available experimental and recent theoretical data. The effects of the choice of the basis set and reference configuration space were investigated. The robust changes in the electric field gradients occurring in the course of complex formation from isolated subunits were interpreted in terms of wave function composition. (en)
- S použitím korelačně konzistentních bází atomových orbitalů byly pomocí metod CASSCF (complete-active-space self-consistent field), icMRCI (internally contracted multireference configuration interaction) a CCSD(T) (coupled-cluster approach including single, double and a perturbative estimate of triple excitations) spočteny konstanty jaderné kvadrupólové vazby atomových jader dusíku v N2O3 a FNO. Za účelem vyšetření kvality použitých vlnových funkcí byly rovněž vypočteny elektrické dipólové momenty a charakteristiky potenciální energie, a srovnány s existujícími experimentálními a nejnovějšími teoretickými údaji. Byl studován vliv báze atomových orbitalů a referenčního konfiguračního prostoru na teoretické veličiny. Významné změny gradientu elektrického pole, probíhající v průběhu tvorby komplexu z izolovaných podsystémů, byly interpretovány pomocí složení vlnové funkce. (cs)
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| Title
| - Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO
- Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO (en)
- Teoretická studie konstant 14N jaderné kvadrupólové vazby v některých komplexech obsahujících NO: N2O3 a FNO (cs)
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| skos:prefLabel
| - Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO
- Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO (en)
- Teoretická studie konstant 14N jaderné kvadrupólové vazby v některých komplexech obsahujících NO: N2O3 a FNO (cs)
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| skos:notation
| - RIV/61388955:_____/08:00309579!RIV09-AV0-61388955
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(1ET400400410), P(IAA400400504), Z(AV0Z40400503)
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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/61388955:_____/08:00309579
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - dinitrogen trioxide; N2O3; nitrosyl fluoride; FNO (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
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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...vavai/riv/projekt
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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...ain/vavai/riv/wos
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| http://linked.open...n/vavai/riv/zamer
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| is http://linked.open...avai/riv/vysledek
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