Quantum states of a confined hydrogen atom calculated in a basis of explicitly correlated Gaussians

Arunima Coomar, Keith Jones, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

Abstract

A quantum-mechanical model for describing a hydrogen atom confined to a soft-wall cuboidal potential energy trap is implemented. Explicitly correlated Gaussian functions are used to expand the hydrogen wave functions that are symmetry-adapted with respect to the symmetry elements of the trapping potential. The calculations are performed without assuming the Born-Oppenheimer approximation. The electronic and nuclear densities of the calculated states are visualized using one-particle density plots. The approach enables to describe the behavior of a trapped hydrogen atom and, when extended to multiple hydrogen molecules, has potential for application in the theoretical modeling of the hydrogen storage phenomenon.

Original languageEnglish (US)
Article number139358
JournalChemical Physics Letters
Volume790
DOIs
StatePublished - Mar 2022

Keywords

  • Explicitly correlated Gaussians
  • Ground and excited states calculations
  • Non Born-Oppenheimer method
  • Trapped hydrogen atom

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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