Other
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferj07w&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Other
Theory
Scientific paper
High level MRCI and RCCSD(T) calculations with correlation consistent basis sets were used to characterize SF_n species. By examining both the stable structures and the bonding processes that occur during SF_n + F → SF_{n+1} additions, we have derived a new model for describing hypervalent behavior that we call recoupled pair bonding, in which a pair of electrons on S can be decoupled to allow formation of a bond with F. The new model accounts for the origin of hypervalency, the presence of low-lying excited states, and the structures and spectral properties of neutral and ionic SF_n species; it has more predictive capability than other models. For example, while SF and SF_2 both have covalently bonded ground states, they each have low-lying excited states with at least one recoupled pair bond. To the best of our knowledge, the SF(^4Σ^-), SF_2(^3B_1), and SF_2(^3A_2) states have not yet been observed experimentally.
Dunning Thom H.
Woon David E.
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