Statistics – Computation
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferf13w&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Statistics
Computation
Electronic
Scientific paper
Comparing the predicted and observed permanent electric dipole moments, μ_{el}, for simple diatomic cobalt containing molecules is a means of testing computational methodologies used for modeling cobalt-catalyzed reactions. Here we report on the experimental determination of μ_{el} for CoH and CoF from the analysis of the Stark shifts in the (0,0) bands of the A^'^{3}Φ_{4}-X^{3}Φ_{4} system of cobalt monohydride, CoH, and the [18.8]^{3}Φ_{4}-X^{3}Φ_{4} system of cobalt monofluoride, CoF. In addition, the proton magnetic hyperfine interaction in CoH is analyzed. The relative values for μ_{el} are rationalized using a molecular orbital correlation diagram and with high-level ab initio predictions.
Tomonari,M.; Okuda, R.; Nagashima, U.; Tanaka, K.; Hirano, T.; J. Chem. Phys. 126 144307, 2007.
Steimle Timothy C.
Wang Hailing
Zhuang Xiujuan
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