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Theoretical study on the characterization of the muonium radical in sulfur using 33S hyperfine interactions

Configuration interaction molecular orbital calculations (CISD) are used to calculate the 33S(I = 3/2) hyperfine interaction in the muonated sulfanyl radical SMu. After allowance for minor zero‐point vibrational effects, it is found that an ALC spectrum for a 33S enriched sulfur sample should show a resonance at an applied longitudinal field of around 1 T if an SMu radical forms. Alternately, for a muonium bridged S — S bond, a UHF calculation suggests that resonances should occur at applied fields of 0.32 and 0.50 T for 33S nuclei at the bridging sites. Copyright © 2000 John Wiley & Sons, Ltd.