Nuclear quadrupole coupling constant tensor

X the 33S nuclear quadrupole coupling constant (expressed in frequency units), and r] the asymmetry parameter of the electric field gradient tensor (0[Pg.21]

Nuclear Quadrupole Coupling constants measure the,electric field gradient tensor at a nucleus in a molecule. The field gradients in free molecules are determined by the electronic structure, but, in the solid state, are affected by environmental factorsj hence their application to the study of inclusion complexes. 

Xgf [MHz] eQq n nuclear quadrupole coupling constant for treatment of the asymmetric top molecule as the limiting case of a linear or symmetric top molecule asymmetry parameter of the nuclear quadrupole coupling tensor... 

The product of the nuclear quadrupole moment with the electric-field-gradient tensor divided by ft, i.e. k Rk)/ i is called the nuclear quadrupole coupling tensor, while is called the nuclear quadrupole coupling constant. The lat-... 

The nuclear quadrupole coupling constant (NQCC) is a tensor quantity related to the efg tensor. In frequency units... 

B3LYP level with the 6-311+- -G (d,P) standard basis set, have been used to characterize the and electric field gradient (EFG) in various bisphosphonate derivatives. The calculated EFG tensors were used to determine the and nuclear quadrupole coupling constant (y) and asymmetry parameter (/ ). For a better understanding of the bonding and electronic structure of bisphosphonates, the isotropic and anisotropic NMR chemical shieldings were calculated for the and P nuclei... 

Nuclear Quadrupole Resonance (NQR) [50-54], Nuclear (electric) quadrupole resonance (NQR) was invented in 1950 [55] and is applicable to nuclei with nonzero nuclear electric quadrupoles eQ, which are 3x3 tensors, whose significant components are the quadrupole coupling constant QCC ... 

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. 

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