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ESR and ab initio theoretical studies of the cation radicals CO, CO, CO...

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 80, Issue: 10, Page: 4593-4604
1984
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full title:ESR and ab initio theoretical studies of the cation radicals CO, CO, CO, CO, CO, and CO isolated in neon matrices at 4 K. The use of matrix isolation for trapping ion-neutral reaction products An experimental procedure for generating and trapping the products of ion-neutral reactions has been developed. The method has been applied to a neon matrix ESR study of the CO radical (X B) formed during deposition at 4 K by the reaction CO+CO. Six different isotopic combinations of CO were studied which allowed a complete characterization of the C and O nuclear hyperfine structure. The experimental A tensors were compared with the results of an extensive SCF and CI theoretical calculation. A full discussion of the theoretical procedure utilized is presented. The electronic ground state was determined by a CI calculation to be the planar trans configuration with a CCO bond angle of 141°. A description of the MO containing the unpaired electron is presented and compared with CO and the isoelectronic anion radical C N. The effects of noncoincidence between the g and A tensors are considered in detail for this powder sample of C O which exhibited relatively narrow ESR lines in a neon matrix at 4 K. The observed g values were g=2. 0034(2), g=2.0019(2), and g=1.9912(2). The effective C A parameters observed in the principal g tensor axis system were A=577(1), A=606(1), and A=583(1) MHz. Experimental estimates of A varied from about 7 to 32 MHz. The O A tensor had components of A≈0, |A |=74(1) MHz and A≈0. Analysis of the g tensor for CO indicates the presence of a low lying excited electronic state (A) which is predicted at ≈18 000 cm by an SCF theoretical calculation. © 1984 American Institute of Physics.

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