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 (${\gamma }_{\Omega }$) accelerates stabilization, while electron (${\gamma }_{\mathrm{e}}$) and phonon (${\gamma }_{\omega }$) dissipation play distinct regulatory roles. Particle influx (${\mu }_k$) induces complex energy redistribution, populating the atomic state $|\mathrm{H},\mathrm{H}⟩$. 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.

13 pages, 6 figures; Supplementary Information: 2 animations

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