Structures of Nitrogen-Rich Sulfides: SN5 and SN6

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DOIResolve DOI: http://doi.org/10.1021/jp0310201S1089-5639(03)01020-X
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TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume108
Issue21
Pages46794684; # of pages: 6
AbstractStructures of nitrogen-rich sulfides SN5 and SN6 (neutral molecules and ions) with low spin are optimized and characterized by harmonic vibrational frequency analysis using ab initio and density functional theory methods. Their stability is studied by evaluating dissociation barriers and by comparison of their total energies with those of 1/8S8 + x/2N2 (x = 5, 6). The important role d orbitals play in nitrogen-rich sulfides is discussed. We have identified two charged SN5 structures and three charged SN6 structures that can be good candidates for high-energy density materials.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
Identifier16891788
NPARC number12330228
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Record identifier170ce135-5f75-4d6b-bc97-892ce35c92ad
Record created2009-09-10
Record modified2017-03-23
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