Magnetically correlated corrections

Magnetically correlated corrections such as spin-spin and spin-other-oibit interactions are represented by the term Yk o 2 4 kW in the Hamiltonian, where nik are the operators (Judd et al. 1968). The parameters M are also called Marvin-integrals after... 

A correlation is found between magnetic anisotropy corrected C-1 chemical shifts and the OH stretching frequency for complexes between phenols and tt and n bases such as benzene, pyridines and picolines. ... 

Those indices make it possible to discuss the instability in chemical bonds from the BS wavefunctions without the SCE. In addition, one can utilize the indices to estimate the contribution of double excitation for very large systems in which CAS and MR methods cannot be applied. In this chapter, magnetic orbitals that correspond to the CAS space for the static correlation correction are examined by the use of fe(AP). 

Based on these statistical data one can conclude that spin-spin coupling constants are more difficult to calculate than dipole polarizabilities and nuclear magnetic shielding constants. This can also be seen if one compares the correlation corrections to both properties as calculated at the SOPPA(CCSD) level. The correlation corrections for the molecules in Table 13.4 vary between 20% for HF and 426% for CO. 

In conclusion we note that the method of alternant molecular orbitals leads to a correct behavior of the energy curve for separated atoms, which is of essential importance in considering correlation effects (see Section II.D(4c)) and in studying magnetic phenomena. 

As we have demonstrated above, in the quantum problem the results for the corrections to the phase and dephasing, associated with the controlled dynamics of the magnetic field, involve only the symmetric part of the noise correlator, one expects that the results for these quantities in the classical problem, expressed in terms of the noise power, would coincide with the quantum results. Indeed, we find this relation below. 

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