Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity

HD in the small cage of structure II clathrate hydrate

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

Research output: Contribution to journalArticle

Abstract

We present a novel methodology which allows rigorous quantum calculation of the inelastic neutron scattering (INS) spectra of a heteronuclear diatomic molecule confined inside a nanoscale cavity of an arbitrary shape. This generalizes the approach recently developed by us for the quantum simulation of the INS spectra of nanoconfined homonuclear diatomics. The key distinguishing feature of our approach is the use of the fully coupled 5D translation-rotation (TR) energy levels and wave functions as the initial and final states of the INS transitions. The computed INS spectra embody the full complexity of the quantum TR dynamics of the guest heteronuclear molecule in the anisotropic confinement and are therefore highly realistic. Utilizing this methodology, we compute at several temperatures the INS spectra of HD molecule in the small cage of the structure II clathrate hydrate, which are in very good overall agreement with the experimental INS spectra.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalChemical Physics Letters
Volume563
DOIs
StatePublished - Mar 20 2013

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Inelastic neutron scattering
clathrates
diatomic molecules
Hydrates
hydrates
inelastic scattering
neutron scattering
Molecules
methodology
Wave functions
Electron energy levels
molecules
energy levels
wave functions
cavities
simulation

ASJC Scopus subject areas

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

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Rigorous quantum treatment of inelastic neutron scattering spectra of a heteronuclear diatomic molecule in a nanocavity : HD in the small cage of structure II clathrate hydrate. / Xu, Minzhong; Ulivi, Lorenzo; Celli, Milva; Colognesi, Daniele; Bacic, Zlatko.

In: Chemical Physics Letters, Vol. 563, 20.03.2013, p. 1-8.

Research output: Contribution to journalArticle

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