2019/01/13 by Izabela A. Wrona, Wrona, I. A., M.W. Jarosik +9
Biochemistry, Genetics and Molecular Biology · Chemistry · Pharmacology, Toxicology and Pharmaceutics · #Chemical Reactions and Isotopes #Chemical and Physical Studies #FOS: Physical sciences #Molecular Spectroscopy and Structure #Quantum Physics (quant-ph)
paper · pdf · doi:10.48550/arxiv.1902.10520
openalex publication_date 2019/01/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the parameters of the Hamiltonian have been computed by using the variational method. The interaction of the hydrogen molecule with the environment was modeled parametrically (γ) with the help of the non-hermitian operator. We have shown that the hydrogen molecule is dynamically unstable. The dissociation time (TD) decreases, if the γ parameter increases (for γ→ 0, we get TD→ +∞). At the dynamic instability of the hydrogen molecule overlaps its static instability as the coupling constant γ increases. We observed the decrease in the dissociation energy and the existence of the metastable state of the molecule (γMS=0.659374~Ry). The hydrogen molecule is statically unstable for γ>γD=1.024638~Ry. One can also observed the PT symmetry breaking effect for the electronic Hamiltonian (γ_\mathcal PT=0.520873~Ry). However, it does not affect the properties of the hydrogen molecule, such as: the electronic Hamiltonian parameters, the phonon and rotational energy, and the values of the electron-phonon coupling constants.