Molecular properties external magnetic fields

These results pave the way to functional nanoparticles where the size, shape, and iron oxide concentration can be controlled leading to tunable magnetic and optical properties of nanostructures on surfaces and interesting research in catalysis, molecular labeling, and detection, as well as controlled dmg delivery using external magnetic fields. 

Of particular importance in chemistry is the response of a molecular system to an external magnetic field as applied in routinely performed NMR experiments for the identification of compounds, the analysis of reaction mechanisms, and reaction control. Theoretical tools must provide spin-spin coupling constants and shielding tensors in order to calculate quantities, which can be related to experimental data. Needless to say, coupling constants and chemical shifts calculated from shielding tensors can only be obtained from accurate four-component methods for heavy nuclei. The theory of relativistic calculations of magnetic properties has recently been analysed in great detail (Aucar et al. 1999). 

Recently, such universal tools for calculating electronic g matrices of molecular systems in a doublet state were developed, implemented, and validated [35,112,116]. These tools employ two-component eigenfunctions from relativistic DF calculations which take spin-orbit interaction into account self-consistent-ly [18,19] (see Section 2.3) in such a formalism, the parameter g is treated as a first-order property with the external magnetic field as the only perturbation, at... 

The magnetic properties of most free radicals can conveniently be represented by parameters describing their interaction with an external magnetic field and the intra-molecular hyperfine interactions, i.e. the parameters g and ax of the Spin-Hamiltonian... 

---