Coupling constants 296 INDEX

Here y rf denotes the coupling constant, index / = 1,2 denotes the atoms, Xf is the atomic position along the x axis (see Fig. 17), and the operator N describes the total number of excitations in the system. It is clear that... 

Fields et al. 33) examined the closely related bis (trifluoromethyl) phosphine (Table 14) and found a similar increase in Vp.H with increasing polarity of the solvent. They noted a correlation between /P H and the proton chemical shift (confidence limit of the correlation coefficient was 99.9 %). Again hydrogen bonding was suggested as the principle causative factor since correlations with dielectric constant or refractive index were not found. The two-bond 2/P F was noted to decrease while the three-bond 3/H F coupling constant was solvent invariant (vide infra). 

Table 4. The isotropic indirect spin-spin coupling constant of calculated at various levels of theory. LL refers to the Levy-Leblond Hamiltonian, std refers to a full relativistic calculation using restricted (RKB) or unrestricted (UKB) kinetic balance, spf refers to calculations based on a spin-free relativistic Hamiltonian. Columns F, G and whether quaternion imaginary parts are deleted (0) or not (1) from the regular Fock matrix F prior to one-index transformation, from the two-electron Fock matrix G...

Identity element, 387-388 Identity operation, 54, 395 Improper axis of symmetry, 53 Improper rotation, 396 Index of refraction, 132 INDO method, 71, 75-76 and ESR coupling constants, 380 and force constants, 245 and ionization potentials, 318 and NMR coupling constants, 360 Induced dipole moment, 187 Inertial defect, 224-225 Inertia tensor, 201... 

Contents Introduction. - ENDOR-Instrumentation. - Analysis of ENDOR Spectra. - Advances ENDOR Techniques. - Interpretation of Hyperfine and Quadrupole Data. - Discussion of the Literature. - Concluding Remarks. - Appendix A Abbreviations Used in this Paper. - Appendix B Second Order ENDOR Frequencies. - Appendix C Relations Between Nuclear Quadrupole Coupling Constants in Different Expressions of Hq (Sect.5.2). - References. - Subject Index. 

For application, Eq. (II.4) has to be considerably simplified. The simplest model is the assumption of point charges. We take the crystal lattice as composed from the point charges nte, where e is the elementary charge. The index i, o < i k, distinguishes the different kinds of charged points (particles) within the lattice. Assuming the system of crystal axes already transformed to the principal axes system of the tensor, we calculate the coupling constant from... 

This relationship scales the diagonal force constants by the full value of C, where i is the matrix index corresponding to F-, and the off-diagonal coupling constants... 

Tantillo, D. J. Chemical shift repository for computed NMR scaling factors, with coupling constants added too, 2012, URL http //www.cheshirenmr.info/index.htm... 

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