Abstract
The spin densities of several small radicals CH3, NH2,CH2CH, BeH, and H2CO+ are calculated by a finite field coupled-cluster method using a spin density operator as a finite perturbation on the systems. The calculated hyperfine coupling constants of the π radicals are in good agreement with experiment at a low level of correlation. The CH2CH radical required a higher level of correlation to obtain the experimental value. The calculations are also performed for the H2CO+ radical where theory has failed to predict the experimental splitting constants. The spin density on hydrogen calculated in the present study is lower than the result obtained by the low temperature gas ESR techniques, although the carbon spin density is well reproduced. An analysis of possible corrections for the H spin density is presented.
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