Work

H 2 Vibrations in a Spherical Potential Well

Year: 2026

Type: article

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.

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.70267

Authors: G. Micca Longo, I. Armenise, G. Bonasia, S. Longo

Institutions: University of Bari Aldo Moro, Institute for the Science and Technology of Plasmas, National Research Council

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,720

OpenAlex ID: W7171088484

FWCI:

Cites: 35

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