Mathematics
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confere09c&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Mathematics
Radicals And Ions
Scientific paper
Following studies of the nature of covalent and recoupled pair bonding in PF_n(mathit{n}=1-5), SF_n(mathit{n}=1-6), and ClF_n(mathit{n}=1-7), we have used the recoupled pair bonding model to investigate the ClF_n+/-(mathit{n}=1-5) ions. The behavior of the cation series parallels the SF_n series to great extent, while the behavior of the anion series would parallel that of ArF_n if those species were bound. In the present research, we predict experimentally measurable properties, such as the electron affinities (EA) and ionization energies (IE) of the associated neutral ClF_n species. The optimized ground state structures, bond energies, and spectral properties of ClF_n+/- were obtained by employing high level ab initio calculations (MRCI, CCSD(T)) with correlation consistent basis sets. Our predictions agree well with the structures of experimentally observed species, including ClF_2+, ClF_2-, ClF_4+, and ClF_4-. Low-lying excited states of ClF+(^4Σ-) and ClF_2+(3B_1), were also identified. We found the excited 3B_1 state of ClF_2+ is bent with an angle of 154.8° and a bond length of 1.596 Å at the RCCSD(T)/AVQZ level. We also found a major difference between SF_2 and ClF_2+: the 3A_2 state of SF_2 is bound while the same state of ClF_2+ is repulsive. Second, we systematically explored the bond formation processes, adding F atoms one at a time to the optimized ClF_n+/-(1≤mathit{n}≤5) ions. We found the ionization energies and the electronic affinities both exhibit an oscillating trend as seen in the bond energies of the neutral ClF_n species. The structural and energetic data obtained by our calculations might help spectroscopists to identify new ClF_n+/- species or to detect new electronic states of known species.
Chen Leon L.
Dunning Thom H. Jr.
Woon David E.
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