Computational study of molecular hydrogen in Zeolite Na-A. II. Density of rotational states and inelastic neutron scattering spectra

Jennifer A. MacKinnon, Juergen Eckert, David F. Coker, Amy L.R. Bug

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

A simulation of the adsorption of molecular hydrogen in zeolites was studied by MonteCarlo sampling. The rotational energy states were found to be strongly perturbed by electrostatic fields. The delocalization of the rotational wave function in typical adsorption locations was estimated. Rotational orbitals, energies, and simulated neutron scattering spectra formed the basis of the observations.

Original languageEnglish
Pages (from-to)10137-10150
Number of pages14
JournalJournal of Chemical Physics
Volume114
Issue number22
DOIs
StatePublished - Jun 8 2001

Fingerprint Dive into the research topics of 'Computational study of molecular hydrogen in Zeolite Na-A. II. Density of rotational states and inelastic neutron scattering spectra'. Together they form a unique fingerprint.

  • Cite this