Simulating and Comparing the Quantum and Classical Mechanical Motion of Two Hydrogen Atoms

This work presents a comprehensive comparison of quantum-mechanical and classical evolution for nuclear motion within a finite-dimensional quantum chemistry model. We employ a modified Tavis–Cummings–Hubbard model featuring two two-level artificial atoms in optical cavities to simulate the association and dissociation of a neutral hydrogen molecule. The initial conditions leading to the formation and decomposition of the molecule are examined. Dissipation in a Markovian open system is simulated by solving the Lindblad master equation. We compare the quantum and classical descriptions of nuclear motion: quantum mobility is characterized by nuclear tunneling, while classical motion is represented via fluctuations in interaction strengths. The emergence of dark states during dissociation and their significant impact on the evolutionary outcome are also analyzed. Key findings show that classical motion reaches the same final molecular states as quantum tunneling but requires an order-of-magnitude shorter time, with distinct patterns of population evolution. Two singlet dark states are identified that modify the branching ratio between neutral and ionic products.