Entangled Photonic-Nuclear Molecular Dynamics of LiF in Quantum Optical Cavities

Area of Science:

• Quantum chemistry
• Molecular physics
• Cavity quantum electrodynamics

Background:

• Investigates quantum photodynamics of diatomic molecules in optical cavities.
• Focuses on lithium fluoride (LiF) with an avoided crossing in potential energy curves.
• Examines nonadiabatic coupling leading to molecular dissociation.

Purpose of the Study:

• To study the quantum photodynamics of LiF within a quantized optical cavity.
• To understand entangled photonic-nuclear dynamics under different quantum light states.
• To reveal pure quantum light effects on molecular behavior.

Main Methods:

• Solved the time-dependent Schrödinger equation using the multiconfigurational time-dependent Hartree (MCTDH) method.
• Treated the single-mode quantized cavity field as an additional vibrational mode in MCTDH.
• Employed Fock states, coherent states, and squeezed coherent states for the cavity field.

Main Results:

• Quantum cavity fields induce light crossings in dressed potential energy curves.
• Observed distinct molecular photodynamics and dissociation yields compared to the field-free case.
• Demonstrated that semiclassical approaches with classical fields are insufficient.

Conclusions:

• Pure quantum light effects significantly influence LiF photodynamics and dissociation.
• Entangled photonic-nuclear dynamics are crucial for understanding molecular behavior in cavities.
• Cavity quantum electrodynamics offers unique control over molecular processes.