Current density and molecular magnetic properties

Abstract

We give an overview of the molecular response to an external magnetic field perturbing quantum mechanical systems. We present state-of-the-art methods for calculating magnetically-induced current-density susceptibilities. We discuss the essence...

Non-intersecting ring currents in [12]infinitene

“…† All these calculations were performed with the Turbomole program. 27,28 The magnetically induced current density (J ind ), [29][30][31][32] and the induced magnetic field [33][34][35] (B ind ) were computed using the gaugeincluding magnetically induced currents (GIMIC) method [29][30][31] and the Aromagnetic 36 program, respectively. The Aromagnetic program calculates the induced magnetic field in each point of a three-dimensional grid with the molecule at the center.…”

The Oriented and Flux-Weighted Current Density Stagnation Graph of LiH

“…The current-density field can be inspected visually on a slice or using streamlines. In this work, we have visualized the results by obtaining the current density on a three-dimensional (3D) grid using the gauge-including magnetically induced current (GIMIC) method 3,4,[20][21][22] which is interfaced to quantum chemistry program packages such as Gaussian 23 and employing the Paraview 24 program to prepare the graphics. As the name suggests, the method employs gauge-including atomic orbitals (GIAOs) 25 rather than GSGT.…”

“…1 A series of reviews on the current state of research on magnetically induced molecular current densities is available. [2][3][4] One branch of this research field is concerned with both the topological and the quantitative characterization of J, an undertaking that can be seen in analogy with the topology analysis of the electron density based on the concept of the quantum theory of atoms in molecules (QTAIM). 5,6 The J field typically consists of multiple vortices, some embedded in each other, however, their boundary surfaces may never cross due to charge conservation.…”

Spatial and Electronic Structures of BeB8 and MgB8: How far Does the Analogy Go?

“…In addition, the electronic structure and bonding properties of the studied complexes were compared using the Natural Bond Orbital (NBO) analysis, [63] Adaptive Natural Density Partitioning (AdNDP) method [64] and localized molecular orbital Energy Decomposition Analysis (EDA). [65] The aromatic character of BeB 8 and MgB 8 was analyzed by employing the magnetically induced current densities, [66][67][68] which are known to be the most reliable indicator of magnetic aromaticity.…”