Using a modified version of the Tavis-Cummings-Hubbard model to simulate the formation of neutral hydrogen molecule

TL;DR

This paper models the formation of a neutral hydrogen molecule using a modified Tavis-Cummings-Hubbard framework, incorporating quantum dynamics of nuclei, electron spins, and photonic effects to simulate molecular association and dissociation.

Contribution

It introduces a novel quantum chemistry model based on a modified Tavis-Cummings-Hubbard approach, including nuclei mobility, spin transitions, and thermal effects.

Findings

Temperature influences molecular formation dynamics.

Hybridization affects atomic orbital interactions.

Proposed model includes covalent bonds and phonons.

Abstract

A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that led to the formation of the synthetic neutral hydrogen molecule are explained. In quantum form, nuclei's mobility is portrayed. The association of atoms in the molecule is simulated through a quantum master equation, incorporating hybridization of atomic orbitals into molecular - depending on the position of the nuclei. Consideration is also given to electron spin transitions. Investigated are the effects of temperature variation of various photonic modes on quantum evolution and neutral hydrogen molecule formation. Finally, a more precise model including covalent bond and simple harmonic oscillator (phonon) is proposed.