Journal
PHYSICAL REVIEW B
Volume 83, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.241403
Keywords
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Funding
- NSF [CHE-1112292]
- NSF MRI [CHE-0420810]
- Italian Ministry of Instruction, University and Research (MIUR) [PRIN 2008 AFW2JS]
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We present a quantum methodology for the calculation of the inelastic neutron scattering (INS) spectra of an H-2 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-H-2 in the small cage of the structure II clathrate hydrate and compare them with the experimental data.
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