Extending conceptual DFT to include external variables: the influence of magnetic fields.

ABSTRACT: An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity. The two simplest global reactivity descriptors, the electronic chemical potential (μ) and the hardness (η), are considered for the main group atoms H-Kr using current density-functional theory. The magnetic field strength, |B|, is varied between 0.0 and 1.0 B ₀ = ħe ^-1 a ₀ ^-2 ≈ 2.3505 × 10⁵ T, encompassing the Coulomb and intermediate regimes. The carbon atom is studied as an exemplar system to gain insight into the behaviour of the neutral, cationic and anionic species

SUBMITTER: Francotte R 

PROVIDER: S-EPMC9093152 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature