The CH~COOH radicals in ~,-irradiated glycine have been observed in two spectroscopically inequivalent forms by the ENDOR method. The first form (A) was induced by warming ~,-irradiated crystals at 77 K up to 120-140 K, the second one (A')--up to 140-300 K.The proton and nitrogen couplings are given for these two forms. The transition from A to A' form was observed at 140-160 K. This transition is discussed in terms of a double-minimum potential curve for the hydrogen bond protons.The second-order effects are reduced to indirect nuclear-nuclear interaction terms giving rise to the splitting of ENDOR lines. The general expression for this interaction has been obtained. The indirect nuclearnuclear interaction of two ~-protons of CHzCOOH radicals is examined. The relative signs of proton hyperfine couplings were determined by comparison with experimental data.
Calculations using the self-consistent unrestricted Hartree-Fock-Roothan method are carried out in the MNDO approximation for a cluster of 35 host atoms of cubic Sic with a boron impurity. The equilibrium geometry and the hyperfine and quadrupole constants are obtained and compared with experimental values. The computed parameters reveal the main features of boron impurities in
Comparison calculation of boron impurities, substituting for Si and C sites in cubic SiC, is performed in the framework of the cluster MNDO method. Impurity site preference, equilibrium geometry, potential energy surface, reorientation barriers, Franck-Condon shift, spin and charge density distribution and hyperfine parameters are under consideration. The reasonable values of all calculated parameters support the model of a Jahn-Teller centre with strong coupling for the B Si impurity. Calculations predict the B C impurity to be the effective-mass-like acceptor.
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