H 2 Vibrations in a Spherical Potential Well

2026/07/24 by Gaia Micca Longo, G. Micca Longo, I. Armenise +2
Physics and Astronomy · Chemistry · #Quantum, superfluid, helium dynamics #Advanced Physical and Chemical Molecular Interactions #Advanced Chemical Physics Studies

paper · doi:10.1002/qua.70267

Abstract

ABSTRACT The internal and librational and vibrational modes of an H 2 molecule in a spherical potential energy well are investigated. This system provides an efficient ansatz for the modeling spectroscopic properties of H 2 molecules in applications like hydrogen storage into fullerenes or into the smaller cages of sII‐type clathrates. The potential energy surface, obtained by quantum diffusion Monte Carlo calculations, is fed into the nuclear dynamics through a multilayer neural network, which provides a convenient solution to the statistical scatter intrinsic to Monte Carlo calculations. Wavenumbers for all three vibrational modes are calculated for a well size suitable to emulate H 2 @C 20 , showing the effect of nanoconfinement.

Citations

• Electric field induced dissociation of a confined hydrogen molecule
• Endohedral confinement of molecular hydrogen
• Understanding Neural Networks as Statistical Tools
• Deactivation dynamics of vibrationally excited nitrogen molecules by nitrogen atoms. Effects on non-equilibrium vibrational distribution and dissociation rates of nitrogen under electrical discharges

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