The quantum chemical study of the electronic states of S2Cl and its monovalent ions
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F12%3A00379947" target="_blank" >RIV/61389013:_____/12:00379947 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/61389021:_____/12:00379947
Výsledek na webu
<a href="http://dx.doi.org/10.1007/s00894-012-1422-3" target="_blank" >http://dx.doi.org/10.1007/s00894-012-1422-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-012-1422-3" target="_blank" >10.1007/s00894-012-1422-3</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
The quantum chemical study of the electronic states of S2Cl and its monovalent ions
Popis výsledku v původním jazyce
High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X 2A", 1 2A, 2 2A, 2 2A" states of S2Cl; X 1A, 1 3A", 1 1A", 1 3A states of S2Cl+; X 1A,1 3A, 1A" states of S2Cl?, and the corresponding excitation energies have been obtained from the energies extrapolated to their complete basis set limits. It has been established that the 2 2A and 2 2A" terms of S2Cl exhibit a strong multi-reference character, while all the remaining excited states are dominated by the single replacements from the reference determinants. The enthalpies of the decomposition reactions have been obtained to aid in the investigations into the photolysis of S2Cl2 and related systems. The value of the ionization potential of S2Cl has been found within the error bars of the experiment, and a reliable estimate of its electron affinity, EA002.352 eV, has been proposed.
Název v anglickém jazyce
The quantum chemical study of the electronic states of S2Cl and its monovalent ions
Popis výsledku anglicky
High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X 2A", 1 2A, 2 2A, 2 2A" states of S2Cl; X 1A, 1 3A", 1 1A", 1 3A states of S2Cl+; X 1A,1 3A, 1A" states of S2Cl?, and the corresponding excitation energies have been obtained from the energies extrapolated to their complete basis set limits. It has been established that the 2 2A and 2 2A" terms of S2Cl exhibit a strong multi-reference character, while all the remaining excited states are dominated by the single replacements from the reference determinants. The enthalpies of the decomposition reactions have been obtained to aid in the investigations into the photolysis of S2Cl2 and related systems. The value of the ionization potential of S2Cl has been found within the error bars of the experiment, and a reliable estimate of its electron affinity, EA002.352 eV, has been proposed.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
BL - Fyzika plasmatu a výboje v plynech
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/GAP205%2F11%2F2070" target="_blank" >GAP205/11/2070: Interakce plazmatu vodní páry s pevnými látkami, plyny a kapalinami při nízkých tlacích a v reaktorech pro plazmové zplynování</a><br>
Návaznosti
Z - Vyzkumny zamer (s odkazem do CEZ)
Ostatní
Rok uplatnění
2012
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
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Svazek periodika
18
Číslo periodika v rámci svazku
9
Stát vydavatele periodika
CZ - Česká republika
Počet stran výsledku
7
Strana od-do
4151-4157
Kód UT WoS článku
000308114000016
EID výsledku v databázi Scopus
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