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Persistent URL http://purl.org/net/epubs/work/64909
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Record Id 64909
Title 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
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.
Organisation ISIS , ISIS-TOSCA , STFC
Keywords ISIS 2013
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Chem Phys Lett 563 (2013): 1-8. doi:10.1016/j.cplett.2013.01.013 2013