Document Detail


The quantum chemical study of the electronic states of S2Cl and its monovalent ions.
MedLine Citation:
PMID:  22527280     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
High-level quantum chemical techniques have been utilized to accurately describe the geometrical parameters, vibrational frequencies and dissociation pathways of the X (2)A″, 1 (2)A', 2 (2)A', 2 (2)A″ states of S(2)Cl; X (1)A', 1 (3)A″, 1 (1)A″, 1 (3)A' states of S(2)Cl(+); X (1)A', 1 (3)A', (1)A″ states of S(2)Cl(-), 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 (2)A' and 2 (2)A″ terms of S(2)Cl 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 S(2)Cl(2) and related systems. The value of the ionization potential of S(2)Cl has been found within the error bars of the experiment, and a reliable estimate of its electron affinity, EA (0) = -2.352 eV, has been proposed.
Authors:
Jiří Czernek; Oldřich Zivný
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2012-04-24
Journal Detail:
Title:  Journal of molecular modeling     Volume:  18     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-08-29     Completed Date:  2013-01-14     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  4151-7     Citation Subset:  IM    
Affiliation:
Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovsky Square 2, 162 06, Prague 6, Czech Republic. czernek@imc.cas.cz
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MeSH Terms
Descriptor/Qualifier:
Anions
Cations
Chlorine Compounds / chemistry*
Electrons*
Quantum Theory*
Sulfur Compounds / chemistry*
Chemical
Reg. No./Substance:
0/Anions; 0/Cations; 0/Chlorine Compounds; 0/Sulfur Compounds

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