The Optical Stark Spectra of CoF and CoH

Statistics – Computation

Scientific paper

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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.

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