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- W4386642040 abstract "A summary of current state-of-the-art relativistic theory for the calculation of the EPR and (paramagnetic) NMR parameters is presented. The theory is valid within the framework of the Dirac–Coulomb–Breit Hamiltonian, as only the time-reversal symmetry of the relativistic operators is assumed. It is therefore applicable to every approximate relativistic theory that is derived from the Dirac–Coulomb–Breit Hamiltonian. This chapter looks at both the exact-state theory, i.e., theory applicable within ab initio wavefunction methodologies, and DFT approaches. Most of the theory in this chapter has been described elsewhere. However, some of the material represents theoretical advances that are presented here for the first time: (1) it is argued that the Helmholtz free energy and its derivatives are the correct starting point for any approach to the calculation of molecular properties of any order at finite temperature; (2) the proposed definition of the orbital contribution to the pNMR tensor is now consistent with both the exact-state pNMR theory and the pNMR theory based on the parameters of the NMR and EPR effective Hamiltonians; (3) a comprehensive description of the theory of using noncollinear DFT for the calculation of the g-tensor and hyperfine coupling tensor is presented, including its connection to the exact-state EPR theory." @default.
- W4386642040 created "2023-09-13" @default.
- W4386642040 creator A5091751684 @default.
- W4386642040 date "2023-01-01" @default.
- W4386642040 modified "2023-10-18" @default.
- W4386642040 title "Relativistic Theory of EPR and (p)NMR" @default.
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