Molecules in strong magnetic fields

Reactivity dynamics of a confined molecule in presence of an external magnetic field

“…Most of the work involving molecular hydrogen dealt with superstrong ( B ∼ 10 7 –10 8 T ) magnetic fields . The intermediate fields ( B ∼ 10 5 T ) were less explored but focused mostly on the triplet state and only two studies of qualitative character existed which investigated the potential energy curve of the lowest state . It was proposed that this triplet state was the molecular ground state in superstrong magnetic field.…”

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

“…Such hybrid GTO-PW functions are of interest in the context of scattering studies, [7][8][9][10][11] in solid-state physics, [12][13][14] as more flexible basis sets in molecular quantum chemistry, 15 and for ensuring gauge-origin invariance in finite-magnetic-field calculations. [16][17][18][19][20] In outline, the strategy presented here for GTO-PW integral evaluation is to perform the integration in a primitive basis set (or blocks of primitive basis sets), utilizing the fact that the effect of many operators can be represented exactly in a finite GTO-PW basis. This approach enables many aspects of integral evaluation to be reinterpreted as operations performed on basis sets, before cross-integrals are evaluated between the original basis set and the operator-transformed basis set.…”

Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

“…We therefore select a cut-off distance R c , marked with vertical grey dash-dot lines in each figure. In the region R < R c , we replace the actual energy E(R) by a shifted energy (23) more suited to the united-atom limit. The second and third terms remove the singular nuclear repulsion energy, while the polynomial in R − R c aligns the energy scale.…”

“…Most studies have been restricted to the parallel orientation as this is by far the easiest to study. However, a few studies of varying accuracy have found that the H 2 triplet state becomes stabilized in a perpendicular magnetic field [23][24][25][26][27], subsequently explained based on highquality quantum-chemical calculations as an orientationdependent stabilization of the antibonding σ-orbital [28]. This effect, termed perpendicular paramagnetic bonding, is also seen in singlet helium clusters and other diatomic molecules [29,30].…”