Point-dipole approximation with delocalized electron spin

Point-dipole approximation with delocalized electron spin This method is an extension of the point-dipole approximation, applicable to paramagnetic species with spin density distributed over several atoms. Hyperfine (hf) interactions in hydrogen-bonded systems and trapping site structure with surrounding ions can be elucidated. An example briefly discussed in Section 2.2.2 is the model deduced from ENDOR measurements on X-irradiated Li-formate for the trapping of CO2 ion radicals in a crystal matrix. The dipolar hfc is composed of contributions from spin densities at three atoms as indicated by the sketch to the right in Fig. 2,12. A procedure to add the contributions described in Appendix A2.1 involves the following steps. 

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