General Selection Rule in the Inelastic Neutron Scattering Spectroscopy of a Diatomic Molecule Confined Inside a Near-Spherical Nanocavity

Minzhong Xu, Shufeng Ye, Zlatko Bačić

Research output: Contribution to journalArticle

Abstract

Knowledge of the relevant selection rules is crucial for the accurate interpretation of experimental spectra in general. There has been a consensus for a long time that the incoherent inelastic neutron scattering (INS) spectroscopy of the vibrations of discrete molecular compunds is free from any selection rules. We contradict this widely held view by presenting an analytical derivation of the general selection rule for the INS spectroscopy of a hydrogen molecule inside a near-spherical nanocavity. It defines all forbidden transitions, originating in a range of initial translation-rotation (TR) states, ground and excited, of the caged para- and ortho-H2, as well as HD, that are unobservable in the INS spectra. These predictions are amenable to experimental verification. In addition, we demonstrate that the general selection rule applies to the INS spectroscopy of any diatomic molecule in a nanocavity with near-spherical symmetry, which exhibits strong TR coupling. Its existence strongly suggests that similar selection rules apply to the INS spectra of other molecular and supramolecular systems, and need to be identified.

Original languageEnglish (US)
Pages (from-to)3721-3725
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume6
Issue number18
DOIs
StatePublished - Sep 2 2015

Keywords

  • C<inf>60</inf>
  • hydrogen
  • molecules
  • neutron scattering
  • selection rules
  • spectroscopy

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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