Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Magnetism

Background:

• Understanding molecular magnetic properties is crucial for materials science and drug design.
• Accurate prediction of magnetic hypersusceptibilities and hypershielding requires advanced theoretical methods.

Purpose of the Study:

• To investigate magnetic hypersusceptibilities and hypershielding in BH, CH(+), C4H4, and C8H8 molecules.
• To assess the role of electron correlation and cubic response contributions.
• To estimate critical magnetic fields for paramagnetic-diamagnetic transitions.

Main Methods:

• Rayleigh-Schrödinger perturbation theory was employed to account for cubic response contributions.
• Calculations were performed using coupled Hartree-Fock (CHF) and density-functional theory (DFT) levels.
• Extended, gaugeless basis sets and a common-origin approach were utilized.

Main Results:

• Magnetic hypersusceptibilities and hypershielding were calculated for the studied molecules.
• The significance of electron correlation effects on magnetic behavior was determined.
• Critical magnetic field values for phase transitions were estimated.

Conclusions:

• Perturbative methods are effective for estimating interaction energies in large cyclic molecules.
• Electron correlation plays a fundamental role in determining the magnetic response of these systems.
• The study provides insights into the magnetic behavior of small hydrides and cyclic hydrocarbons.