The magnetizability tensor, the rotational g factor, and the indirect nuclear spin–spin coupling constant of the hydrogen fluoride molecule have been calculated using large multiconfigurational self-consistent field wave functions and large basis sets. For a critical comparison with experiment, rovibrational corrections have also been calculated. For the magnetizability tensor and the spin–spin...

In this communication we propose and also verify through ab initio calculations a new electronic structure principle, viz. the minimum magnetizability principle (MMP), to extend the domain of applicability of the conceptual density functional theory (DFT) 1 in explaining the magnetic interactions and magnetochemistry. This principle may be stated as, “A stable configuration/conformation of a mo...

It is shown that the electric dipole- and quadrupole–anapole polarizabilities, denoted respectively by fαβ′ gα,βγ′, anapole magnetizability aαβ, are intrinsic properties of electron cloud molecules responding to optical fields. a nonvanishing property chiral achiral compounds, whereas aαβ suitable for enantiomer discrimination species. They can conveniently be evaluated numerical integration, e...

The magnetic susceptibility of a natural or synthetic material is a measure of its ‘magnetizability’ in the presence of a small magnetic field. Once the applied field is removed, the magnetization induced in the analyzed material reverts to the initial magnetized state of the substance. In mathematical terms, volume magnetic susceptibility (κ) is defined as the ratio between induced magnetizati...

Several four-component relativistic approaches for nuclear magnetic shielding constant have recently been proposed and their formal relationships have also been established [Xiao et al., J. Chem. Phys. 126, 214101 (2007)]. It is shown here that the approaches can be recast into a unified form via the generic ansatz of orbital decomposition. The extension of the formalisms to magnetizability (an...

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We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is a worthwhile alternative to current-density functional theory (CDFT) and may provide a viable route to the study of many magnetic phenomena using density-functional theory (DF...

The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both mo...