Variation in (Hyper)Polarizability of H₂ Molecule in Bond Dissociation Processes Under Spatial Confinement

Abstract

We report the results of calculations of the linear polarizability and second hyperpolarizability of the H2 molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confinement. The spatial confinement was modeled using the external two-dimensional (cylindrical) harmonic oscillator potential. In contrast to the recently investigated polar LiH molecule, it was shown that the spatial confinement significantly diminishes the linear and nonlinear response of H2 for each interatomic (H-H) distance.

Keywords

• spatial confinement
• (hyper)polarizability
• hydrogen molecule
• bond dissociation