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

doi:10.1063/1.1352733

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

29 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 language	English
Pages (from-to)	10137-10150
Number of pages	14
Journal	Journal of Chemical Physics
Volume	114
Issue number	22
DOIs	https://doi.org/10.1063/1.1352733
State	Published - Jun 8 2001

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

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.",

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AU - MacKinnon, Jennifer A.

AU - Eckert, Juergen

AU - Coker, David F.

AU - Bug, Amy L.R.

PY - 2001/6/8

Y1 - 2001/6/8

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AB - 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.

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DO - 10.1063/1.1352733

M3 - Article

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EP - 10150

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 22

ER -

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

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