Premium
Theoretical study on the characterization of the muonium radical in sulfur using 33 S hyperfine interactions
Author(s) -
Webster Brian
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/1097-458x(200006)38:13<::aid-mrc693>3.0.co;2-1
Subject(s) - muonium , chemistry , hyperfine structure , sulfur , computational chemistry , resonance (particle physics) , atomic physics , photochemistry , crystallography , organic chemistry , physics
Configuration interaction molecular orbital calculations (CISD) are used to calculate the 33 S( 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 33 S 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 33 S nuclei at the bridging sites. Copyright © 2000 John Wiley & Sons, Ltd.