Quantum electrodynamic description of ionization of the neutral hydrogen molecule

Abstract

We investigate hydrogen molecule ionization within a unified framework combining finite-dimensional quantum electrodynamics with the Lindblad master equation, enabling systematic comparison across closed, dissipative, and influx-driven open systems. Our results reveal a universal tendency toward neutral $\mathrm{H}_2$ formation. Photon dissipation ($γ_Ω$) accelerates stabilization, while electron ($γ_\mathrm{e}$) and phonon ($γ_ω$) dissipation play distinct regulatory roles. Particle influx ($μ_k$) induces complex energy redistribution, populating the atomic state $|\mathrm{H},\mathrm{H}\rangle$. The ionization pathway is highly sensitive to initial photon number and composition, which control spin-selective excitation channels. An embedded anode model confirms that orbital hybridization fundamentally constrains the maximum ionization probability to $3/4$. This work provides a unified theoretical foundation for quantum-controlled chemistry and cavity QED experiments.