Physics
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confeti12w&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Physics
Theory
Scientific paper
Structures of the PF_n family (n=1--5) were characterized with high level RCCSD(T) coupled cluster theory calculations using triple and quadruple zeta quality correlation consistent basis sets. In addition to accounting for the well-known ground states of PF through PF_5, insight from the recoupled pair bonding model also led to locating a previously unknown ^3B_1 state of PF_3, which lies about 90 kcal/mol above PF_3(^1A_1) but is still bound with respect to PF_2(^2B_1)+F(^2P) by about 40 kcal/mol. We also revisited the less-studied C3v local minimum on the PF_4 doublet surface and characterized the transition state for interconversion to the C2v global minimum. The energetics suggest that both PF_3(^3B_1) and C3v PF_4(^2A_1) are potentially observable in the laboratory. The trends in the bond dissociation energies and relative energy differences of the PF_n family are very consistent with predictions from the recoupled pair bonding model.
Dunning Thom H. Jr.
Woon David E.
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