Other
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confeti07l&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Other
Theory
Scientific paper
We have identified bond-stretch isomers in ^3A^" excited states of SFCl and other triatomic sulfur halides using high-level ab initio techniques [RCCSD(T)/aug-cc-pVQZ]. These bond-stretch isomers are true minima on their potential energy surfaces, and they are manifested by alternation in bond type: There is a shorter (covalent) bond, and longer (recoupled pair) bond in all cases, while the bond angle is nearly constant for the isomers (˜90°). The SFCl isomers are ˜15 kcal/mol above a third nearly linear isomer on the PES for which both bonds are recoupled pair bonds. The recoupled pair bond is one in which the p^2 pair of singlet coupled electrons on the sulfur has been decoupled so that one of the electrons is recoupled to form a bond with a halogen and is typically ˜0.3 Å longer than a covalent bond. The bond-stretch isomers are interesting because the potential in the direction of bond alternation is very flat, and the barrier between the isomers is very low (<1.0 kcal/mol for SFCl, for example). Harmonic frequencies of these minima and the transition states between them have been calculated. Potential energy surfaces are being calculated in order to obtain a numerical solution to the nuclear Schrödinger equation.
Dunning Thom H. Jr.
Leiding Jeff
Woon David E.
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