Quantum calculation of inelastic neutron scattering spectra of a hydrogen molecule inside a nanoscale cavity based on rigorous treatment of the coupled translation-rotation dynamics

Minzhong Xu, Lorenzo Ulivi, Milva Celli, Daniele Colognesi, Zlatko Bacic

Research output: Contribution to journalArticle

Abstract

We present a quantum methodology for the calculation of the inelastic neutron scattering (INS) spectra of an H2 molecule confined in a nanoscale cavity. Our approach incorporates the coupled five-dimensional translation-rotation (TR) energy levels and wave functions of the guest molecule. The computed INS spectra are highly realistic and reflect in full the complexity of the coupled TR dynamics on the anisotropic potential energy surfaces of the confining environment. Utilizing this methodology, we simulate the INS spectra of p- and o-H2 in the small cage of the structure II clathrate hydrate and compare them with the experimental data.

Original languageEnglish (US)
Article number241403
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number24
DOIs
StatePublished - Jun 15 2011

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Inelastic neutron scattering
Hydrogen
inelastic scattering
neutron scattering
cavities
Molecules
hydrogen
methodology
molecules
Potential energy surfaces
clathrates
Wave functions
Hydrates
hydrates
confining
Electron energy levels
energy levels
potential energy
wave functions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "We present a quantum methodology for the calculation of the inelastic neutron scattering (INS) spectra of an H2 molecule confined in a nanoscale cavity. Our approach incorporates the coupled five-dimensional translation-rotation (TR) energy levels and wave functions of the guest molecule. The computed INS spectra are highly realistic and reflect in full the complexity of the coupled TR dynamics on the anisotropic potential energy surfaces of the confining environment. Utilizing this methodology, we simulate the INS spectra of p- and o-H2 in the small cage of the structure II clathrate hydrate and compare them with the experimental data.",
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AU - Xu, Minzhong

AU - Ulivi, Lorenzo

AU - Celli, Milva

AU - Colognesi, Daniele

AU - Bacic, Zlatko

PY - 2011/6/15

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AB - We present a quantum methodology for the calculation of the inelastic neutron scattering (INS) spectra of an H2 molecule confined in a nanoscale cavity. Our approach incorporates the coupled five-dimensional translation-rotation (TR) energy levels and wave functions of the guest molecule. The computed INS spectra are highly realistic and reflect in full the complexity of the coupled TR dynamics on the anisotropic potential energy surfaces of the confining environment. Utilizing this methodology, we simulate the INS spectra of p- and o-H2 in the small cage of the structure II clathrate hydrate and compare them with the experimental data.

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