The quantum chemical study of the electronic states of S2Cl and its monovalent ions

Result code in 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>
Alternative codes found
RIV/61389021:_____/12:00379947
Result on the web
<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>

Result language
angličtina
Original language name
The quantum chemical study of the electronic states of S2Cl and its monovalent ions
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BL - Plasma physics and discharge through gases
OECD FORD branch
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Project
<a href="/en/project/GAP205%2F11%2F2070" target="_blank" >GAP205/11/2070: Interaction of steam plasma jet with solids, liquids and gases in low pressure and gasification reactors</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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