Molecular dynamics of linear molecules in strong magnetic fields

Area of Science:

• Theoretical Chemistry
• Computational Physics
• Spectroscopy

Background:

• Molecular rotations and vibrations are fundamental chemical properties, typically studied via spectroscopy.
• Theoretical calculations of these properties in strong magnetic fields are computationally intensive and were previously infeasible.
• Advancements in computational methods are now enabling these complex simulations.

Purpose of the Study:

• To compute and present rotational and vibrational spectra for H2 and LiH molecules in strong magnetic fields.
• To introduce and utilize advanced computational techniques for simulating molecular dynamics under extreme conditions.
• To provide a foundation for future theoretical investigations of molecular behavior in magnetic fields.

Main Methods:

• Ab initio molecular dynamics simulations treating nuclei as classical particles.
• Calculation of Born-Oppenheimer potential energy surfaces using Hartree-Fock and MP2 methods with London atomic orbitals.
• Employing a Tajima propagator incorporating the Berry curvature tensor for nuclear trajectory calculations.

Main Results:

• Successfully generated rotational and vibrational spectra for H2 and LiH in strong magnetic fields.
• Demonstrated the feasibility of ab initio molecular dynamics for simulating molecular behavior under strong magnetic influences.
• Validated the use of London atomic orbitals for gauge origin invariance and the Tajima propagator for accurate trajectory simulation.

Conclusions:

• The presented methods enable accurate theoretical prediction of molecular spectra in strong magnetic fields.
• This work opens new avenues for studying magnetic field effects on molecular properties computationally.
• The simulations provide valuable data for understanding molecular behavior in extreme electromagnetic environments.