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Temperature dependence of the hyperfine structure splittings of XO 3 molecule‐ions in single‐crystal calcite
Author(s) -
Serway R. A.,
Chan S. S. L.,
Marshall S. A.
Publication year - 1973
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220570126
Subject(s) - unpaired electron , hyperfine structure , ion , chemistry , molecule , atomic orbital , electron paramagnetic resonance , atmospheric temperature range , atom (system on chip) , paramagnetism , crystal (programming language) , crystallography , single crystal , calcite , atomic physics , electron , nuclear magnetic resonance , condensed matter physics , physics , mineralogy , organic chemistry , quantum mechanics , meteorology , computer science , programming language , embedded system
Abstract The hyperfine structure splittings of three paramagnetic molecule‐ions formed in γ‐ir‐radiated single‐crystal calcite have been measured from 4.2 to 320 K. These molecule‐ions are CO 3 3− , PO 3 2− , and AsO 3 2−Over this temperature range, they exhibit a decrease in hyperfine structure splitting with increasing temperature of between 1 to 2%. An analysis of the data suggests that the loss of unpaired electron spin‐density at the central atom is approximately proportional to the fractional increase in spin‐density at the oxygen‐orbitals. Furthermore, the fractional change in p‐character is about three times the fractional change in s‐character for these species. In all cases, calculated equilibrium bond‐angles are found to be insensitive to temperature. Estimates of the unpaired electron molecular orbitals are given using the hybridization ratios determined from the data.