And nuclear quadrupole coupling

Bonding in linear dihalogenocuprate(I) (1, 2, 47-49) and di-halogenoargentate(I) (47-49) ions has been discussed in terms of ds hybridization of the metal atom. A theoretical study of the bonding and nuclear quadrupole coupling in [CuCl2] and [CuBr2]" has demon-... 

The existence of a linear correlation between the 33S chemical shift and nuclear quadrupole coupling constant... 

Electronic structure and nuclear quadrupole coupling constants. . . 292... 

Table 1-11. The dipole moment (in D) and nuclear quadrupole coupling constants (in MHz) for the chlorine nucleus of the (H20)2HC1 cluster...

In 2008, Alonso and coworkers reported a combined experimental and computational study of the conformations of cysteine. They located 11 low lying conformers at MP4/6-311-i i-G(d,p)//MP2/6-311-l-l-G(d,p), and the five lowest energy structures are shown in Table 3.15. Using laser ablation molecular beam Fourier transform microwave spectroscopy, they identified six conformers present in the gas phase. Comparing the computed rotational constants and nuclear quadrupole coupling tensor components with the experiment, they were able to decidedly match up all six experimental conformers with computed structures. Of the five low energy conformers listed in Table 3.15, four of them were identified in the experiment. 

Halogenomethanes. Several theoretical studies of the electronic structures of the halogenomethanes have been undertaken. SCF-MO calculations of the electric dipole moments and nuclear quadrupole coupling constants of a series of isoelectronic molecules including methyl chloride (FCl, HOCl, NH2CI, CH3CI) have been made and compared with the experimentally determined values. 

The analysis in Chapter 3 shows that fittings to the quantities G and P as a function of crystal orientation with respect to the magnetic field according to the Schonland method yield the elements of the hyperfine and nuclear quadrupole coupling tensors. A simple method therefore involves separate measurements of G and P from the observed ENDOR frequencies. 

Fig. 3.16 Schematic ESR spectrum of an 5 = V2 species with rhombic g-anisotropy. The g-factors are the same as those for the CISS-radical discussed in Section 3.4.1.4 [27]. nie aand a hyperfine and nuclear quadrupole couplings have been ignored in the schematic spectrum...

Surface complex structures by analysis of hyperfine and nuclear quadrupole couplings... 

A more general spin Hamiltonian of the form (3.9) is applied when zero-field splittings (S > V2), anisotropic hyperfine interactions (/ 0), and nuclear quadrupole couplings (/ > 1) occur. 

The subscripts d, a, and q denote zero-field, hyperfine coupling and nuclear quadrupole coupling energies, respectively, while ad stands for a cross-term. 

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